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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:09 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029871

Secondary Accession Numbers

HMDB29871

Metabolite Identification

Common Name

Sanguiin H4

Description

Sanguiin H4 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Sanguiin H4 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sanguiin H4 has been detected, but not quantified in, herbs and spices and tea. This could make sanguiin H4 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241208122D          

 45 49  0  0  0  0            999 V2000
   -2.4639   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -0.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2857    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3640    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0029871
     RDKit          3D
Sanguiin H4
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0136   -1.4951    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.9208    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.1864    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    0.6334    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    1.9143    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.7117    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    4.0757    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    4.5448    2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    2.9766   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    3.4656   -1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.7454   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.9597   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.1180    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    3.3362    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1645    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6795    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    0.9563    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.4913    4.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1153   -1.0130    3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2392   -0.8418   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2331   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1503   -3.1021   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190   -1.8372   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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 31 24  1  0
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 32 61  1  0
 36 62  1  0
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 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END


  Mrv0541 02241208122D          

 45 49  0  0  0  0            999 V2000
   -2.4639   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3542   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029871

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2

> <INCHI_KEY>
MBPYHNAWMKVREM-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30817795188191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.095251979

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.921017785728631

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4059185352093095

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758802049

> <JCHEM_POLAR_SURFACE_AREA>
310.65999999999997

> <JCHEM_REFRACTIVITY>
142.29569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029871
     RDKit          3D
Sanguiin H4
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0136   -1.4951    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.9208    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.1864    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    0.6334    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    1.9143    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.7117    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    4.0757    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    4.5448    2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    2.9766   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    3.4656   -1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.7454   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.9597   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.1180    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    3.3362    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1645    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6795    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    0.9563    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.4913    4.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.3046    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.0130    3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.8498    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.1133    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.1080    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.8418   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2331   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -1.9143   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -2.2106   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -2.8880   -4.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -1.8049   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617   -2.1256   -3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -1.1299   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.7944   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.1392   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7965   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.4076    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.7990    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -1.4149   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -2.5221    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.9965   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -4.1029   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -2.3737   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -2.8161   -2.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.2642   -2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -0.6097   -3.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.8006   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.0166    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.2386    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    4.7352    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    4.0054    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    5.3942    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    3.7401    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    3.2684   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.1801   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.6652    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    2.4116    4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -0.5761    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -2.6455    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -2.2351   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -3.1021   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190   -1.8372   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -0.2648    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    1.3796    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -3.0107    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282   -4.6402    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -3.6160   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -0.9462   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.0719   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 36  4  1  0
 45 37  1  0
 36 11  1  0
 23 15  1  0
 31 24  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 32 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.599  -1.884   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.599  -3.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.047  -1.551   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.267  -0.554   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.156  -6.761   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.047  -6.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.047  -4.765   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.830  -4.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.830  -3.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.830  -1.551   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.830  -0.221   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.830   1.329   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.720   1.329   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.819   1.329   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.267   1.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.267   2.659   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.819   2.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.594   3.989   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.146   3.989   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.272  -3.214   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.490  -3.102   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.490  -1.884   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.490   6.761   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.606   6.761   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.720   5.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.830   5.431   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.606   6.761   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.159   4.101   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.606   4.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.830   2.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.830   2.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.606   3.989   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.490   3.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.267   5.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.819   5.431   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.594   6.761   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.037  -4.655   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.261  -4.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.153  -4.101   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.599  -3.102   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.153  -2.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.261  -2.105   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.816  -3.102   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.146  -2.992   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.927  -1.219   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3   15                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    4   14   16                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21                                                            
CONECT   23   34                                                            
CONECT   24   25                                                            
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   26   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   12   30   32                                                  
CONECT   32   25   31   33                                                  
CONECT   33   16   32   34                                                  
CONECT   34   23   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   21   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0029871
HETATM    1  O1  UNL     1       3.014  -1.495   1.869  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.201  -0.921   0.765  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.418   0.186   0.501  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.468   0.633   1.426  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.881   1.914   1.859  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.100   2.712   0.764  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.567   4.076   1.285  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.518   4.545   2.091  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.868   2.977  -0.073  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.327   3.466  -1.315  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.090   1.745  -0.319  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.251   1.960  -0.714  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.330   2.118   0.129  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.845   3.336   0.105  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.963   1.165   1.014  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.245   1.679   2.297  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.953   0.956   3.228  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.216   1.491   4.491  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.394  -0.305   2.887  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.115  -1.013   3.862  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.145  -0.850   1.655  1.00  0.00           C  
HETATM   22  O10 UNL     1      -4.626  -2.113   1.395  1.00  0.00           O  
HETATM   23  C13 UNL     1      -3.420  -0.108   0.709  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.239  -0.842  -0.556  1.00  0.00           C  
HETATM   25  C15 UNL     1      -2.046  -1.233  -1.135  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.112  -1.914  -2.357  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.299  -2.211  -2.993  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.278  -2.888  -4.199  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.461  -1.805  -2.374  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.662  -2.126  -3.049  1.00  0.00           O  
HETATM   31  C19 UNL     1      -4.476  -1.130  -1.178  1.00  0.00           C  
HETATM   32  O13 UNL     1      -5.708  -0.794  -0.701  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.710  -1.139  -0.547  1.00  0.00           C  
HETATM   34  O14 UNL     1       0.264  -1.797  -1.152  1.00  0.00           O  
HETATM   35  O15 UNL     1      -0.487  -0.408   0.582  1.00  0.00           O  
HETATM   36  C21 UNL     1       0.096   0.799   0.874  1.00  0.00           C  
HETATM   37  C22 UNL     1       4.210  -1.415  -0.189  1.00  0.00           C  
HETATM   38  C23 UNL     1       4.969  -2.522   0.113  1.00  0.00           C  
HETATM   39  C24 UNL     1       5.925  -2.996  -0.782  1.00  0.00           C  
HETATM   40  O16 UNL     1       6.683  -4.103  -0.479  1.00  0.00           O  
HETATM   41  C25 UNL     1       6.138  -2.374  -1.994  1.00  0.00           C  
HETATM   42  O17 UNL     1       7.084  -2.816  -2.919  1.00  0.00           O  
HETATM   43  C26 UNL     1       5.380  -1.264  -2.303  1.00  0.00           C  
HETATM   44  O18 UNL     1       5.575  -0.610  -3.528  1.00  0.00           O  
HETATM   45  C27 UNL     1       4.429  -0.801  -1.399  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.430   0.017   2.345  1.00  0.00           H  
HETATM   47  H2  UNL     1       2.878   2.239   0.143  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.605   4.735   0.397  1.00  0.00           H  
HETATM   49  H4  UNL     1       3.510   4.005   1.836  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.166   5.394   1.776  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.212   3.740   0.392  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.666   3.268  -2.030  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.571   1.180  -1.154  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.933   2.665   2.615  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.883   2.412   4.712  1.00  0.00           H  
HETATM   56  H11 UNL     1      -5.275  -0.576   4.751  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.151  -2.645   2.052  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.190  -2.235  -2.856  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.150  -3.102  -4.659  1.00  0.00           H  
HETATM   60  H15 UNL     1      -6.519  -1.837  -2.612  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.881  -0.265   0.100  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.454   1.380   1.678  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.798  -3.011   1.071  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.628  -4.640   0.357  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.671  -3.616  -2.762  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.254  -0.946  -4.165  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.829   0.072  -1.636  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7    9   47
CONECT    7    8   48   49
CONECT    8   50
CONECT    9   10   11   51
CONECT   10   52
CONECT   11   12   36   53
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   54
CONECT   17   18   19   19
CONECT   18   55
CONECT   19   20   21
CONECT   20   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   33
CONECT   26   27   27   58
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   31   31
CONECT   30   60
CONECT   31   32
CONECT   32   61
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   62
CONECT   37   38   38   45
CONECT   38   39   63
CONECT   39   40   41   41
CONECT   40   64
CONECT   41   42   43
CONECT   42   65
CONECT   43   44   45   45
CONECT   44   66
CONECT   45   67
END

HMDB0029871
     RDKit          3D
Sanguiin H4
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0136   -1.4951    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.9208    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.1864    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    0.6334    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    1.9143    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.7117    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    4.0757    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    4.5448    2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    2.9766   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    3.4656   -1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.7454   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.9597   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.1180    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    3.3362    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1645    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6795    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    0.9563    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.4913    4.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.3046    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.0130    3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.8498    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.1133    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.1080    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.8418   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2331   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -1.9143   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -2.2106   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -2.8880   -4.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -1.8049   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617   -2.1256   -3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -1.1299   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.7944   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.1392   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7965   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.4076    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.7990    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -1.4149   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -2.5221    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.9965   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -4.1029   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -2.3737   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -2.8161   -2.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.2642   -2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -0.6097   -3.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.8006   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.0166    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.2386    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    4.7352    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    4.0054    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    5.3942    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    3.7401    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    3.2684   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.1801   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.6652    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    2.4116    4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -0.5761    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -2.6455    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -2.2351   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -3.1021   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190   -1.8372   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -0.2648    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    1.3796    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -3.0107    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282   -4.6402    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -3.6160   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -0.9462   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.0719   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 36  4  1  0
 45 37  1  0
 36 11  1  0
 23 15  1  0
 31 24  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 32 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-a-D-glucopyranose	HMDB
3,4,5,14,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₂O₁₈

Average Molecular Weight

634.4528

Monoisotopic Molecular Weight

634.0806139

IUPAC Name

3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

84316-77-8

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O

InChI Identifier

InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2

InChI Key

MBPYHNAWMKVREM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029871)
Cytoplasm (HMDB: HMDB0029871)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029871)

Source

Exogenous

Food

Food (HMDB: HMDB0029871)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0029871)

Not Available

Nutrient (HMDB: HMDB0029871)

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	3.55 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.3 m³·mol⁻¹	ChemAxon
Polarizability	57.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.57	31661259
DarkChem	[M-H]-	229.685	31661259
DeepCCS	[M+H]+	228.543	30932474
DeepCCS	[M-H]-	226.718	30932474
DeepCCS	[M-2H]-	259.959	30932474
DeepCCS	[M+Na]+	234.148	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	229.3	32859911
AllCCS	[M+NH4]+	231.3	32859911
AllCCS	[M+Na]+	231.6	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	228.7	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanguiin H4	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O	7139.7	Standard polar	33892256
Sanguiin H4	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O	5241.9	Standard non polar	33892256
Sanguiin H4	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O	5848.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sanguiin H4,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5925.8	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5948.3	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5944.1	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5869.7	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5908.8	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	5848.5	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5942.1	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5908.9	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	5848.2	Semi standard non polar	33892256
Sanguiin H4,1TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5942.1	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5808.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5789.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5739.0	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5645.3	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5668.2	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5738.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5645.0	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5668.2	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5777.5	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5684.3	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5733.5	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5748.2	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #20	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5660.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5577.1	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5615.5	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5660.2	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)C=C1O	5577.1	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)C=C1O	5615.7	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5653.7	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5720.7	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5676.0	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O	5592.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5809.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5649.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #31	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5754.8	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5687.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5654.3	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O[Si](C)(C)C)C(O)=C3)C2=C1O	5580.1	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O	5592.4	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	5717.4	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5747.2	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5654.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5675.8	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5722.5	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5791.7	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5653.4	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5721.0	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #43	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5754.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #44	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5687.6	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O[Si](C)(C)C)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	5717.4	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5791.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5787.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5810.0	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5722.4	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5787.9	Semi standard non polar	33892256
Sanguiin H4,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5908.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5623.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5535.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5499.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #101	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5431.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5471.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #103	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5578.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5472.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5446.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #106	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5528.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5424.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #108	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O[Si](C)(C)C)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O	5474.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #109	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5500.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5451.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #110	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5477.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #111	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5411.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #112	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5446.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #113	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5555.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5430.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5411.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #116	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5508.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3)C2=C1O	5378.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C3=C(C(O)=C(O[Si](C)(C)C)C(O)=C3)C2=C1O	5445.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #119	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O	5474.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5505.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #120	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5478.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #121	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5499.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #122	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5568.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #123	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5449.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5508.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #125	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5528.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #126	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5520.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #127	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O[Si](C)(C)C)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5521.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #128	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5578.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #129	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5555.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5536.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5451.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5504.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5676.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5557.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5610.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5582.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5574.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5512.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5546.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5710.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5549.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5512.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5437.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5478.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5622.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5546.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5478.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5570.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5521.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5703.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5556.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5611.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5710.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC2C1O	5548.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O[Si](C)(C)C	5622.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O[Si](C)(C)C	5703.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5556.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5495.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5499.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5516.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5556.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5495.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5517.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5603.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5555.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5462.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5487.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5450.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5381.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	5535.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5419.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5519.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C1OC2=O	5478.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5434.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5381.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5321.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5352.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5442.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5396.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5419.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC2C1O	5570.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5352.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5396.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5488.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5446.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5462.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5487.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5519.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C1OC2=O	5478.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O	5435.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5442.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC2C1O	5499.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5396.6	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O	5488.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C	5447.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5555.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C1OC2=O	5514.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #75	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5447.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #76	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5484.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #77	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5514.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)C=C1O	5447.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)C=C1O	5484.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC2C1O	5534.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5434.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #81	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5408.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #82	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5400.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #83	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5316.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #84	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5364.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #85	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5384.3	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #86	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5315.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #87	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)C=C1O	5287.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)C=C1O	5291.9	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #89	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5364.2	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C	5703.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)OC23)C=C1O	5291.5	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #91	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)OC23)C=C1O	5343.8	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #92	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5435.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #93	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C1OC2=O	5409.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)OC23)C=C1O	5385.1	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #95	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5520.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #96	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5449.4	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3)C2=C1O	5378.7	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5424.0	Semi standard non polar	33892256
Sanguiin H4,3TMS,isomer #99	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C	5521.4	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6125.5	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6181.9	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	6103.9	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	6070.6	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6080.7	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	6049.3	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6102.6	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	6081.2	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	6049.2	Semi standard non polar	33892256
Sanguiin H4,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	6102.6	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6157.8	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	6168.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	6056.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	5967.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	6032.6	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4O)C(=O)OC23)=CC(O)=C1O	6056.4	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)OC23)=CC(O)=C1O	5967.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)OC23)=CC(O)=C1O	6033.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6104.1	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6052.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	6122.1	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6107.6	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C1OC2=O	5996.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5923.4	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)C=C1O	5981.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C1OC2=O	5996.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)OC23)C=C1O	5923.1	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)OC23)C=C1O	5981.4	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C(C)(C)C	6034.1	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6089.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	6043.6	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3)C2=C1O	5959.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6164.9	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6033.8	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6143.7	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6041.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	5974.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2=C1O	5911.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C3OC(=O)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3)C2=C1O	5959.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	6090.9	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6067.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	5974.9	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6043.6	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6062.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O	6178.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O[Si](C)(C)C(C)(C)C	6034.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	6089.2	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1OC2=O	6143.7	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C1OC2=O	6041.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O	6090.8	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1OC2=O	6178.4	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O	6134.9	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O)C(=O)OC2C1O	6164.9	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O)C(=O)OC2C1O	6062.5	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC2C1O	6135.0	Semi standard non polar	33892256
Sanguiin H4,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C1O[Si](C)(C)C(C)(C)C	6324.5	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 - Sanguiin H4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wbc-9514313000-a7fd2a4a10101e22b829	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguiin H4 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Sanguiin H4 10V, Positive-QTOF	splash10-0uk9-0902202000-20bb9001c08d0aea7981	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 20V, Positive-QTOF	splash10-0udi-0910100000-3203456f0fd3b8850238	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 40V, Positive-QTOF	splash10-0udj-0983000000-7849ef0702cf1670e2a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 10V, Negative-QTOF	splash10-0gc0-0900115000-ae1698895b235b873f37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 20V, Negative-QTOF	splash10-014i-0901211000-1d770262ac9eab12203a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 40V, Negative-QTOF	splash10-016u-4933100000-144e9604768327276703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 10V, Negative-QTOF	splash10-001i-0000209000-05b761b1f85b8493c495	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 20V, Negative-QTOF	splash10-03xs-2501911000-6c2b2e804e20a9a4de57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 40V, Negative-QTOF	splash10-0002-5501090000-7afa6d265af2570557ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 10V, Positive-QTOF	splash10-014j-0000900000-3944dd052e92aeb34c26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 20V, Positive-QTOF	splash10-0fri-2900401000-7ac33285cad4ec6c79dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H4 40V, Positive-QTOF	splash10-0ufv-9703440000-22185b10808e2e938956	2021-09-22	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

FDB001100

KNApSAcK ID

C00035668

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

13917512

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 Sanguiin H4 (HMDB0029871)

MOL for HMDB0029871 (Sanguiin H4)

3D MOL for HMDB0029871 (Sanguiin H4)

3D SDF for HMDB0029871 (Sanguiin H4)

3D-SDF for HMDB0029871 (Sanguiin H4)

PDB for HMDB0029871 (Sanguiin H4)

3D PDB for HMDB0029871 (Sanguiin H4)

SMILES for HMDB0029871 (Sanguiin H4)

INCHI for HMDB0029871 (Sanguiin H4)

Structure for HMDB0029871 (Sanguiin H4)

3D Structure for HMDB0029871 (Sanguiin H4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra