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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:02 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036379

Secondary Accession Numbers

HMDB36379

Metabolite Identification

Common Name

2-Decarboxyphyllocactin

Description

2-Decarboxyphyllocactin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-Decarboxyphyllocactin has been detected, but not quantified in, root vegetables. This could make 2-decarboxyphyllocactin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Decarboxyphyllocactin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061309062D          

 42 45  0  0  0  0            999 V2000
    6.6717    9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867    8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   10.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   11.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   10.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   11.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   10.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   12.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   11.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    9.4695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   11.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   10.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   13.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   12.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  2  0  0  0  0
 28  4  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  28   1
M  END

HMDB0036379
     RDKit          3D
2-Decarboxyphyllocactin
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.3805    3.7878    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    2.8264   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    3.0408   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    1.4763   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0809    1.9957    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.1022    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.2004    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7035   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    0.7516    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.4336    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.7523    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0909   -1.3318   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2975   -0.7507    2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.9375   -1.1807 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5550   -1.4316   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.4523    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0022    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    1.0131    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2971    2.7552    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2856    2.9132    3.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    1.6059    0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    0.8208   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1729    2.8358   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2035   -0.4212   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.8635   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.0312   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.5696    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.7165    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.8083   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.3006   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5161   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.4217   -2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    2.3118   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.1348   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    0.7612    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6854    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    2.3044    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.5308   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1961    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.3263   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5944   -0.5289    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887   -1.8191   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8930    3.8382    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5735    0.2101   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052   -0.9748   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618   -1.0370    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -3.7650   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -3.0053   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.1256   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.6489   -3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.3793    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -2.6178    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -2.5705   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.6272   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.5790   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.2953   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 20 35  1  0
 35 36  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  9  1  0
 18 13  1  0
 34 23  1  0
 36 15  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  0
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 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  20   1
M  END

  Mrv0541 05061309062D          

 42 45  0  0  0  0            999 V2000
    6.6717    9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867    8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  2  0  0  0  0
 28  4  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
HMDB0036379

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1

> <INCHI_KEY>
OEXQKBBFDKRFJS-UHFFFAOYSA-O

> <FORMULA>
C26H29N2O14

> <MOLECULAR_WEIGHT>
593.5135

> <EXACT_MASS>
593.161878646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.974843685646206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-4.735248204138413

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4821971432816268

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9786580991577836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030455639484

> <JCHEM_POLAR_SURFACE_AREA>
252.61999999999992

> <JCHEM_REFRACTIVITY>
148.53440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036379
     RDKit          3D
2-Decarboxyphyllocactin
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.3805    3.7878    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    2.8264   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    3.0408   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    1.4763   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    1.5202    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    1.9957    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.1022    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.2004    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7035   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    0.7516    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.4336    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.7523    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -1.0225    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -1.3318   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.6295   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.6315   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.3471    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.0398    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.7507    2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.9375   -1.1807 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5550   -1.4316   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.4523    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0022    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    1.0131    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986    1.7818    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971    2.7552    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    3.4861    2.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    2.9132    3.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    1.6059    0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    0.8208   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    1.6268   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    2.8358   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.0842   -2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.4212   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.8635   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.0312   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.5696    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.7165    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.8083   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.3006   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5161   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.4217   -2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    2.3118   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.1348   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    0.7612    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6854    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    2.3044    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.5308   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1961    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.3263   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.3767    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.5289    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887   -1.8191   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.0226    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.1050    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930    3.8382    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1329    2.0602    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0374    0.4413   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    0.2101   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052   -0.9748   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618   -1.0370    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -3.7650   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -3.0053   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.1256   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.6489   -3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.3793    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -2.6178    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -2.5705   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.6272   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.5790   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.2953   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 20 35  1  0
 35 36  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  9  1  0
 18 13  1  0
 34 23  1  0
 36 15  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  20   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.454  18.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.149  16.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.960  18.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.522  17.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.917  19.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.899  21.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.423  19.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.887  20.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.869  22.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.380  20.149   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.345  23.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.362  21.934   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      14.991  17.676   0.000  0.00  0.00           N+1
HETATM   29  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.350  21.294   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.904  18.685   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.314  24.863   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.851  24.039   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   28                                                       
CONECT    4    2   28                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   17                                                       
CONECT    8   15   16                                                       
CONECT    9   19   20                                                       
CONECT   10   18   40                                                       
CONECT   11    1    5    6                                                  
CONECT   12    2    7   15                                                  
CONECT   13    5   24   27                                                  
CONECT   14    6   25   27                                                  
CONECT   15    8   12   28                                                  
CONECT   16    8   17   29                                                  
CONECT   17    7   16   41                                                  
CONECT   18   10   21   42                                                  
CONECT   19    9   30   31                                                  
CONECT   20    9   32   40                                                  
CONECT   21   18   22   33                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   26   35                                                  
CONECT   24   13   36   37                                                  
CONECT   25   14   38   39                                                  
CONECT   26   23   41   42                                                  
CONECT   27   13   14                                                       
CONECT   28    3    4   15                                                  
CONECT   29   16                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40   10   20                                                       
CONECT   41   17   26                                                       
CONECT   42   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0036379
HETATM    1  O1  UNL     1       9.381   3.788   0.427  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.017   2.826  -0.050  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.276   3.041  -0.570  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.435   1.476  -0.061  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.104   1.520   0.586  1.00  0.00           C  
HETATM    6  O3  UNL     1       8.081   1.996   1.765  1.00  0.00           O  
HETATM    7  O4  UNL     1       6.925   1.102   0.029  1.00  0.00           O  
HETATM    8  C4  UNL     1       5.718   1.200   0.766  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.575   0.704  -0.137  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.391   0.752   0.491  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.828  -0.434   0.973  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.714  -0.752   0.390  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.461  -1.022   0.176  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.091  -1.332  -1.150  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.176  -1.629  -1.512  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.165  -1.632  -0.544  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.888  -1.347   0.759  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.570  -1.040   1.123  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.298  -0.751   2.445  1.00  0.00           O  
HETATM   20  N1  UNL     1      -3.421  -1.937  -1.181  1.00  0.00           N1+
HETATM   21  C13 UNL     1      -4.555  -1.432  -0.879  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.752  -0.452   0.154  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.972   0.002   0.441  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.119   1.013   1.520  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.199   1.782   1.623  1.00  0.00           C  
HETATM   26  C18 UNL     1      -7.297   2.755   2.695  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.309   3.486   2.805  1.00  0.00           O  
HETATM   28  O9  UNL     1      -6.286   2.913   3.631  1.00  0.00           O  
HETATM   29  N2  UNL     1      -8.218   1.606   0.654  1.00  0.00           N  
HETATM   30  C19 UNL     1      -8.030   0.821  -0.545  1.00  0.00           C  
HETATM   31  C20 UNL     1      -7.437   1.627  -1.611  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.173   2.836  -1.413  1.00  0.00           O  
HETATM   33  O11 UNL     1      -7.153   1.084  -2.849  1.00  0.00           O  
HETATM   34  C21 UNL     1      -7.203  -0.421  -0.230  1.00  0.00           C  
HETATM   35  C22 UNL     1      -3.032  -2.864  -2.259  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.843  -2.031  -2.798  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.863  -1.570   1.038  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.123  -2.716   1.398  1.00  0.00           O  
HETATM   39  C25 UNL     1       4.467  -1.808  -0.302  1.00  0.00           C  
HETATM   40  O13 UNL     1       3.499  -2.301  -1.180  1.00  0.00           O  
HETATM   41  C26 UNL     1       4.969  -0.516  -0.881  1.00  0.00           C  
HETATM   42  O14 UNL     1       4.657  -0.422  -2.259  1.00  0.00           O  
HETATM   43  H1  UNL     1      11.964   2.312  -0.709  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.285   1.135  -1.115  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.107   0.761   0.505  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.758   0.685   1.726  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.521   2.304   0.909  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.536   1.531  -0.937  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.698  -0.196   2.088  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.871  -1.326  -1.902  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.601  -1.377   1.556  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.594  -0.529   2.774  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.389  -1.819  -1.487  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.947  -0.023   0.697  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.292   1.105   2.239  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.893   3.838   3.733  1.00  0.00           H  
HETATM   57  H15 UNL     1      -9.133   2.060   0.812  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.037   0.441  -0.860  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.574   0.210  -3.145  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.105  -0.975  -1.157  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.862  -1.037   0.433  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.640  -3.765  -1.777  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.809  -3.005  -3.001  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.224  -1.126  -3.268  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.197  -2.649  -3.424  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.574  -1.379   1.841  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.776  -2.618   2.331  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.260  -2.571  -0.213  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.232  -1.627  -1.853  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.096  -0.579  -0.858  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.950   0.295  -2.368  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5   44   45
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   46   47
CONECT    9   10   41   48
CONECT   10   11
CONECT   11   12   37   49
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   50
CONECT   15   16   16   36
CONECT   16   17   20
CONECT   17   18   18   51
CONECT   18   19
CONECT   19   52
CONECT   20   21   21   35
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24   34
CONECT   24   25   25   55
CONECT   25   26   29
CONECT   26   27   27   28
CONECT   28   56
CONECT   29   30   57
CONECT   30   31   34   58
CONECT   31   32   32   33
CONECT   33   59
CONECT   34   60   61
CONECT   35   36   62   63
CONECT   36   64   65
CONECT   37   38   39   66
CONECT   38   67
CONECT   39   40   41   68
CONECT   40   69
CONECT   41   42   70
CONECT   42   71
END

HMDB0036379
     RDKit          3D
2-Decarboxyphyllocactin
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.3805    3.7878    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    2.8264   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    3.0408   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    1.4763   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    1.5202    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    1.9957    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.1022    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.2004    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7035   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    0.7516    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.4336    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.7523    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -1.0225    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -1.3318   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.6295   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.6315   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.3471    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.0398    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.7507    2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.9375   -1.1807 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5550   -1.4316   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.4523    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0022    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    1.0131    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986    1.7818    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971    2.7552    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    3.4861    2.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    2.9132    3.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    1.6059    0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    0.8208   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    1.6268   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    2.8358   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.0842   -2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.4212   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.8635   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.0312   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.5696    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.7165    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.8083   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.3006   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5161   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.4217   -2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    2.3118   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.1348   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    0.7612    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6854    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    2.3044    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.5308   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1961    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.3263   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.3767    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.5289    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887   -1.8191   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.0226    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.1050    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930    3.8382    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1329    2.0602    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0374    0.4413   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    0.2101   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052   -0.9748   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618   -1.0370    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -3.7650   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -3.0053   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.1256   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.6489   -3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.3793    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -2.6178    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -2.5705   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.6272   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.5790   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.2953   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 20 35  1  0
 35 36  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  9  1  0
 18 13  1  0
 34 23  1  0
 36 15  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  20   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Descarboxyphyllocactin	HMDB

Chemical Formula

C₂₆H₂₉N₂O₁₄

Average Molecular Weight

593.5135

Monoisotopic Molecular Weight

593.161878646

IUPAC Name

(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

Traditional Name

(1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1

InChI Key

OEXQKBBFDKRFJS-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Monosaccharide
Benzenoid
1,3-dicarbonyl compound
Oxane
Hydropyridine
Amino acid
Amino acid or derivatives
Secondary alcohol
Shiff base
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Carbonyl group
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036379)
Cytoplasm (HMDB: HMDB0036379)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036379)

Source

Exogenous

Exogenous (HMDB: HMDB0036379)

Food

Food (HMDB: HMDB0036379)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0036379)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036379)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-4.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.53 m³·mol⁻¹	ChemAxon
Polarizability	56.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	235.183	31661259
DarkChem	[M-H]-	224.632	31661259
DeepCCS	[M+H]+	235.889	30932474
DeepCCS	[M-H]-	234.064	30932474
DeepCCS	[M-2H]-	267.306	30932474
DeepCCS	[M+Na]+	241.495	30932474
AllCCS	[M+H]+	224.9	32859911
AllCCS	[M+H-H2O]+	224.0	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Decarboxyphyllocactin	OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O	7634.3	Standard polar	33892256
2-Decarboxyphyllocactin	OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O	3305.5	Standard non polar	33892256
2-Decarboxyphyllocactin	OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O	5577.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Decarboxyphyllocactin,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C1O	5253.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5185.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5258.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1	5172.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5191.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O	5253.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C1O	5254.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TMS,isomer #8	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC1C(=O)O	5216.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	5121.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	5061.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	5123.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	5106.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O	5062.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5198.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #15	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5213.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5107.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5141.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5156.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O)N1	5096.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5208.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1	5110.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	5064.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	5070.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5123.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1	5140.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5077.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #26	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	5209.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O	5160.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C1O	5149.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1	5109.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5136.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C1O	5208.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C1O[Si](C)(C)C	5205.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C1O	5154.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5124.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5034.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	5069.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5089.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5120.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O)N1	5049.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1	5079.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	5005.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	5013.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5072.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1	5101.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5043.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #19	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5187.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4971.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #20	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C1O	5142.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #21	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C1O[Si](C)(C)C	5125.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #22	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	4953.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4986.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	5073.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #25	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	5049.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O	5018.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4915.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4970.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #29	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4961.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	5001.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #30	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O	4939.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	5000.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4990.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4967.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #34	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5068.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #35	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	5034.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	5024.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5170.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5041.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #39	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5071.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5077.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5110.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5054.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5091.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #43	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5125.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4992.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1[Si](C)(C)C	5010.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5042.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1	5062.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	5002.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #49	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	5006.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5058.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	5000.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	5016.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4954.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1	5090.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5037.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5050.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #56	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	5133.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	5030.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5157.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5183.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5052.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4924.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4969.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4958.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4936.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5048.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5016.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4996.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5149.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5005.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5027.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5065.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4948.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5027.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5051.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5089.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4943.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4963.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	4997.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1	5035.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4940.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4964.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4954.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5049.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4987.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4916.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1	5047.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5002.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5025.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #35	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5110.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4866.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4927.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4909.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #39	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O	4896.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5030.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #40	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4957.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #41	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4935.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4922.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5041.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4990.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #45	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4975.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4872.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4871.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O	4864.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #49	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4933.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4984.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4906.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #51	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4896.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4963.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O[Si](C)(C)C)C(O)C1O	4938.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O[Si](C)(C)C)C1O	4929.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #55	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5006.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1	5013.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #57	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1	5039.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5075.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4927.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4875.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #60	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4953.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #61	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	4983.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4945.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #63	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4970.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #64	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5003.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #65	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C32)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4919.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1	4946.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C	4974.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #68	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4906.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4919.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4942.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C	5014.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4927.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C	4904.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C1O	5473.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5423.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5458.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1	5410.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5405.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O	5475.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C1O	5473.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC1C(=O)O	5474.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5549.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)CC3)C(O)C(O)C1O	5476.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5548.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5546.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)CC3)C(O)C(O)C1O	5542.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5590.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5599.1	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C32)CC(C(=O)O)N1	5517.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C32)C=C(C(=O)O)N1	5524.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5595.3	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C32)CC(C(=O)O)N1	5532.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC/[N+]2=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1	5589.5	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C32)CC(C(=O)O)N1	5527.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5472.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5547.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5538.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C32)C=C(C(=O)O)N1	5534.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5546.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5622.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)CC3)OC(COC(=O)CC(=O)O)C(O)C1O	5611.9	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)CC3)C1O	5615.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C32)CC(C(=O)O)N1	5533.4	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\CCC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C32)C=C(C(=O)O)N1	5537.7	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O[Si](C)(C)C(C)(C)C)C1O	5622.8	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C1O[Si](C)(C)C(C)(C)C	5621.6	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)CC3)C(O)C1O	5605.0	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5545.2	Semi standard non polar	33892256
2-Decarboxyphyllocactin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C\C=C2\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)CC3)C(O)C(O)C1O	5466.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-9542560000-181e87f5c9bfbc8fae88	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-8220269000-2d5904990e0a5dd9689b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS ("2-Decarboxyphyllocactin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decarboxyphyllocactin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 10V, Positive-QTOF	splash10-0007-0000090000-cac0d157f54407e07135	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 20V, Positive-QTOF	splash10-0002-0000090000-7e2cca64446128392641	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 40V, Positive-QTOF	splash10-03dm-9512020000-717bc3dd5cb21f3e3488	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 10V, Negative-QTOF	splash10-0006-1000090000-8f1fdace4cb7ea324a1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 20V, Negative-QTOF	splash10-052f-9200080000-c12d987a71a93574453f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 40V, Negative-QTOF	splash10-0pb9-9400000000-72ab813c43bf006f97c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 10V, Positive-QTOF	splash10-0002-0009040000-e4aecf7f4e96a4fa6bed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 20V, Positive-QTOF	splash10-0002-0019010000-6252e81164638ef04519	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decarboxyphyllocactin 40V, Positive-QTOF	splash10-0f7k-8859000000-65ced3be29be442ca533	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015257

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751982

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Decarboxyphyllocactin (HMDB0036379)

MOL for HMDB0036379 (2-Decarboxyphyllocactin)

3D MOL for HMDB0036379 (2-Decarboxyphyllocactin)

3D SDF for HMDB0036379 (2-Decarboxyphyllocactin)

3D-SDF for HMDB0036379 (2-Decarboxyphyllocactin)

PDB for HMDB0036379 (2-Decarboxyphyllocactin)

3D PDB for HMDB0036379 (2-Decarboxyphyllocactin)

SMILES for HMDB0036379 (2-Decarboxyphyllocactin)

INCHI for HMDB0036379 (2-Decarboxyphyllocactin)

Structure for HMDB0036379 (2-Decarboxyphyllocactin)

3D Structure for HMDB0036379 (2-Decarboxyphyllocactin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra