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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:03 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037500

Secondary Accession Numbers

HMDB37500

Metabolite Identification

Common Name

Subulin

Description

Subulin belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Subulin has been detected, but not quantified in, herbs and spices. This could make subulin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Subulin.

Structure

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


  Mrv0541 05061309492D          

 44 48  0  0  0  0            999 V2000
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
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 13  4  2  0  0  0  0
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 15  7  2  0  0  0  0
 16  5  2  0  0  0  0
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 41 11  1  0  0  0  0
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 42 16  1  0  0  0  0
 43 17  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END

HMDB0037500
     RDKit          3D
Subulin
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.2747   -2.5925   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.6036   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.3108   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.0966    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.3813    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.8300    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.1735    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    1.9582   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.1996   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6774   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.0990   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.1274    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    0.1019   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1361   -1.6633    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -0.9537    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -1.8494    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2479   -2.3833   -2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.3258    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.9574    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.0627    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.3017    2.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.2486    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.8603    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5802    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.4220    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9810    1.7215    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    2.0447    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    1.1351    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    0.9241    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4428    0.1127    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.0897    1.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255   -0.5312   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8893    2.5575    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3061    1.5637   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 70  1  0
 34 71  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END


  Mrv0541 05061309492D          

 44 48  0  0  0  0            999 V2000
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  5  2  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  8  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 11  1  0  0  0  0
 41 28  1  0  0  0  0
 42 15  1  0  0  0  0
 42 16  1  0  0  0  0
 43 17  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037500

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3/b16-5+

> <INCHI_KEY>
VNQWBHCOIDFEBH-FZSIALSZSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.63205339024265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.1616520083333328

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.258254185454215

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.377635663545211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
144.44709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037500
     RDKit          3D
Subulin
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.2747   -2.5925   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.6036   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.3108   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.0966    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.3813    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.8300    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.1735    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    1.9582   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.1996   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6774   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.0990   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.1274    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    0.1019   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.0958   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6633    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -0.9537    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -1.8494    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596    0.0506   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0329    0.3157   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346   -0.5125   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7502    0.5185   -2.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.0469   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -2.3833   -2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.3258    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.9574    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.0627    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.3017    2.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.2486    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.8603    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5802    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.4220    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.6308   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.7215    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    2.0447    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    1.1351    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    0.9241    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4428    0.1127    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.0897    1.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255   -0.5312   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971   -1.3567   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162   -0.3400   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909   -0.9885   -2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    0.4816   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.5575    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -3.5792   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -2.5616    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.4455   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.6491   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    0.1545    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    1.9272   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.0463   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.5637   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.8987   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.8818   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -1.7974   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692   -0.3809    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2369   -1.7679    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -2.8866    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9346   -1.6236    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    1.0173   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    1.2846    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2983   -1.2845   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5663    1.4109   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -0.5188   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -3.0124   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.8300    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -1.5285    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.4914    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.4569    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    3.2725    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    3.0784    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    1.4415    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584    0.3587    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244   -1.4791   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8710   -0.8654   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.6230   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33 44  1  0
 30  3  1  0
 43 35  1  0
 26  7  1  0
 44 29  1  0
 22 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 34 71  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.259  -3.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320   0.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592  -2.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090  -1.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.926  -3.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.630  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.260  -2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.260  -1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.926  -0.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.925  -1.007   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.320  -2.492   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.940   0.175   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.926  -4.857   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.400  -2.492   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.593  -3.317   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.926   4.383   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.593  -0.237   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.592  -1.007   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.926   1.303   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3   10   12                                                       
CONECT    4   10   13                                                       
CONECT    5   10   16                                                       
CONECT    6   11   14                                                       
CONECT    7   11   15                                                       
CONECT    8   17   29                                                       
CONECT    9    1   19   40                                                  
CONECT   10    3    4    5                                                  
CONECT   11    6    7   41                                                  
CONECT   12    3   20   30                                                  
CONECT   13    4   20   31                                                  
CONECT   14    6   18   39                                                  
CONECT   15    7   18   42                                                  
CONECT   16    5   21   42                                                  
CONECT   17    8   26   43                                                  
CONECT   18   14   15   21                                                  
CONECT   19    9   22   32                                                  
CONECT   20   12   13   33                                                  
CONECT   21   16   18   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   25   26   36                                                  
CONECT   24   22   27   37                                                  
CONECT   25   23   28   38                                                  
CONECT   26   17   23   44                                                  
CONECT   27   24   40   44                                                  
CONECT   28   25   41   43                                                  
CONECT   29    8                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   11   28                                                       
CONECT   42   15   16                                                       
CONECT   43   17   28                                                       
CONECT   44   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037500
HETATM    1  C1  UNL     1       2.275  -2.592  -0.675  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.230  -1.604  -0.431  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.936  -0.311  -0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.633   0.097   0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.335   1.381   0.562  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.069   1.830   0.763  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.143   1.173   0.623  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.932   1.958  -0.232  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.949   1.200  -0.744  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.475   0.677  -2.099  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.335  -0.099  -2.010  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.481   0.127   0.148  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.882   0.102  -0.023  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.367  -1.096  -0.470  1.00  0.00           C  
HETATM   15  O6  UNL     1      -6.136  -1.663   0.543  1.00  0.00           O  
HETATM   16  C10 UNL     1      -7.268  -0.954   0.846  1.00  0.00           C  
HETATM   17  C11 UNL     1      -8.459  -1.849   1.141  1.00  0.00           C  
HETATM   18  C12 UNL     1      -7.660   0.051  -0.204  1.00  0.00           C  
HETATM   19  O7  UNL     1      -9.033   0.316  -0.009  1.00  0.00           O  
HETATM   20  C13 UNL     1      -7.535  -0.512  -1.604  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.750   0.519  -2.509  1.00  0.00           O  
HETATM   22  C14 UNL     1      -6.127  -1.047  -1.756  1.00  0.00           C  
HETATM   23  O9  UNL     1      -6.248  -2.383  -2.205  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.208   0.326   1.612  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.200  -0.957   2.208  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.929   1.063   1.910  1.00  0.00           C  
HETATM   27  O11 UNL     1      -2.245   2.302   2.457  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.387   2.249   0.764  1.00  0.00           C  
HETATM   29  C18 UNL     1       3.708   1.860   0.576  1.00  0.00           C  
HETATM   30  C19 UNL     1       3.969   0.580   0.180  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.436   0.422   0.054  1.00  0.00           C  
HETATM   32  O12 UNL     1       6.029  -0.631  -0.288  1.00  0.00           O  
HETATM   33  C21 UNL     1       5.981   1.721   0.412  1.00  0.00           C  
HETATM   34  C22 UNL     1       7.246   2.045   0.436  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.335   1.135   0.096  1.00  0.00           C  
HETATM   36  C24 UNL     1       9.379   0.924   1.007  1.00  0.00           C  
HETATM   37  C25 UNL     1      10.443   0.113   0.721  1.00  0.00           C  
HETATM   38  O13 UNL     1      11.473  -0.090   1.631  1.00  0.00           O  
HETATM   39  C26 UNL     1      10.526  -0.531  -0.484  1.00  0.00           C  
HETATM   40  O14 UNL     1      11.597  -1.357  -0.786  1.00  0.00           O  
HETATM   41  C27 UNL     1       9.516  -0.340  -1.392  1.00  0.00           C  
HETATM   42  O15 UNL     1       9.591  -0.989  -2.616  1.00  0.00           O  
HETATM   43  C28 UNL     1       8.436   0.482  -1.109  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.889   2.558   0.721  1.00  0.00           O  
HETATM   45  H1  UNL     1       2.820  -3.579  -0.639  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.535  -2.562   0.177  1.00  0.00           H  
HETATM   47  H3  UNL     1       1.779  -2.446  -1.652  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.856  -0.649  -0.019  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.979   0.155   0.271  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.775   1.927  -1.005  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.266   0.046  -2.548  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.306   1.564  -2.751  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.396  -0.899  -2.573  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.053  -0.882  -0.130  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.506  -1.797  -0.607  1.00  0.00           H  
HETATM   56  H12 UNL     1      -7.069  -0.381   1.788  1.00  0.00           H  
HETATM   57  H13 UNL     1      -9.237  -1.768   0.345  1.00  0.00           H  
HETATM   58  H14 UNL     1      -8.058  -2.887   1.232  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.935  -1.624   2.112  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.147   1.017  -0.114  1.00  0.00           H  
HETATM   61  H17 UNL     1      -9.223   1.285   0.007  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.298  -1.285  -1.812  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.566   1.411  -2.074  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.587  -0.519  -2.541  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.220  -3.012  -1.449  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.091   0.830   2.063  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.519  -1.528   1.729  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.384   0.491   2.687  1.00  0.00           H  
HETATM   69  H25 UNL     1      -1.777   2.457   3.304  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.229   3.273   1.078  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.492   3.078   0.737  1.00  0.00           H  
HETATM   72  H28 UNL     1       9.294   1.442   1.951  1.00  0.00           H  
HETATM   73  H29 UNL     1      11.458   0.359   2.526  1.00  0.00           H  
HETATM   74  H30 UNL     1      12.324  -1.479  -0.100  1.00  0.00           H  
HETATM   75  H31 UNL     1       8.871  -0.865  -3.292  1.00  0.00           H  
HETATM   76  H32 UNL     1       7.676   0.623  -1.870  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   48
CONECT    5    6   28   28
CONECT    6    7
CONECT    7    8   26   49
CONECT    8    9
CONECT    9   10   12   50
CONECT   10   11   51   52
CONECT   11   53
CONECT   12   13   24   54
CONECT   13   14
CONECT   14   15   22   55
CONECT   15   16
CONECT   16   17   18   56
CONECT   17   57   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   30   30   44
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   44
CONECT   34   35   71
CONECT   35   36   36   43
CONECT   36   37   72
CONECT   37   38   39   39
CONECT   38   73
CONECT   39   40   41
CONECT   40   74
CONECT   41   42   43   43
CONECT   42   75
CONECT   43   76
END

HMDB0037500
     RDKit          3D
Subulin
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.2747   -2.5925   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.6036   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.3108   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.0966    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.3813    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.8300    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.1735    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    1.9582   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.1996   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6774   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.0990   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.1274    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    0.1019   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.0958   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -1.6633    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -0.9537    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -1.8494    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596    0.0506   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0329    0.3157   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346   -0.5125   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7502    0.5185   -2.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.0469   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -2.3833   -2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.3258    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.9574    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.0627    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.3017    2.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.2486    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.8603    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5802    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.4220    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.6308   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.7215    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    2.0447    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    1.1351    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    0.9241    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4428    0.1127    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.0897    1.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255   -0.5312   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971   -1.3567   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162   -0.3400   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909   -0.9885   -2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    0.4816   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.5575    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -3.5792   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -2.5616    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.4455   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.6491   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    0.1545    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    1.9272   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.0463   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.5637   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.8987   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.8818   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -1.7974   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692   -0.3809    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2369   -1.7679    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -2.8866    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9346   -1.6236    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    1.0173   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    1.2846    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2983   -1.2845   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5663    1.4109   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -0.5188   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -3.0124   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.8300    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -1.5285    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.4914    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.4569    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    3.2725    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    3.0784    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    1.4415    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584    0.3587    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244   -1.4791   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8710   -0.8654   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.6230   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33 44  1  0
 30  3  1  0
 43 35  1  0
 26  7  1  0
 44 29  1  0
 22 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 34 71  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

(2E)-6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2E)-6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

CAS Registry Number

66274-45-1

SMILES

COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3/b16-5+

InChI Key

VNQWBHCOIDFEBH-FZSIALSZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Aurone O-glycosides

Alternative Parents

Substituents

Aurone-6-o-glycoside
Aurone
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Coumaran
Benzenetriol
Benzofuran
Pyrogallol derivative
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Ketone
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037500)
Cytoplasm (HMDB: HMDB0037500)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037500)

Source

Exogenous

Food

Food (HMDB: HMDB0037500)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037500)

Not Available

Nutrient (HMDB: HMDB0037500)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2062 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.72 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.45 m³·mol⁻¹	ChemAxon
Polarizability	61.63 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	235.658	30932474
DeepCCS	[M-H]-	233.628	30932474
DeepCCS	[M-2H]-	266.867	30932474
DeepCCS	[M+Na]+	241.64	30932474
AllCCS	[M+H]+	236.2	32859911
AllCCS	[M+H-H2O]+	235.1	32859911
AllCCS	[M+NH4]+	237.1	32859911
AllCCS	[M+Na]+	237.4	32859911
AllCCS	[M-H]-	230.8	32859911
AllCCS	[M+Na-2H]-	233.4	32859911
AllCCS	[M+HCOO]-	236.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Subulin	COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1	6662.0	Standard polar	33892256
Subulin	COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1	4932.4	Standard non polar	33892256
Subulin	COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1	5626.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Subulin,1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5358.1	Semi standard non polar	33892256
Subulin,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5344.6	Semi standard non polar	33892256
Subulin,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5326.1	Semi standard non polar	33892256
Subulin,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5333.7	Semi standard non polar	33892256
Subulin,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5360.3	Semi standard non polar	33892256
Subulin,1TMS,isomer #6	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5366.5	Semi standard non polar	33892256
Subulin,1TMS,isomer #7	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5333.9	Semi standard non polar	33892256
Subulin,1TMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5306.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5273.4	Semi standard non polar	33892256
Subulin,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5270.6	Semi standard non polar	33892256
Subulin,2TMS,isomer #11	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5288.8	Semi standard non polar	33892256
Subulin,2TMS,isomer #12	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5225.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #13	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5200.2	Semi standard non polar	33892256
Subulin,2TMS,isomer #14	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5249.5	Semi standard non polar	33892256
Subulin,2TMS,isomer #15	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5237.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #16	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5257.5	Semi standard non polar	33892256
Subulin,2TMS,isomer #17	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5184.5	Semi standard non polar	33892256
Subulin,2TMS,isomer #18	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5157.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #19	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5254.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5240.0	Semi standard non polar	33892256
Subulin,2TMS,isomer #20	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5273.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #21	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5206.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #22	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5174.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #23	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5308.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #24	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5224.8	Semi standard non polar	33892256
Subulin,2TMS,isomer #25	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5193.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #26	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5244.1	Semi standard non polar	33892256
Subulin,2TMS,isomer #27	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5215.3	Semi standard non polar	33892256
Subulin,2TMS,isomer #28	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5235.5	Semi standard non polar	33892256
Subulin,2TMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5181.2	Semi standard non polar	33892256
Subulin,2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5254.5	Semi standard non polar	33892256
Subulin,2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5274.6	Semi standard non polar	33892256
Subulin,2TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5299.9	Semi standard non polar	33892256
Subulin,2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5228.4	Semi standard non polar	33892256
Subulin,2TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5199.7	Semi standard non polar	33892256
Subulin,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5259.0	Semi standard non polar	33892256
Subulin,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5254.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5110.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5041.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5016.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5116.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5186.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5074.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5035.2	Semi standard non polar	33892256
Subulin,3TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5220.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5092.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5050.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5154.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5126.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #20	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5105.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #21	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5119.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #22	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5056.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #23	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5128.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #24	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5092.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #25	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5124.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #26	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5055.2	Semi standard non polar	33892256
Subulin,3TMS,isomer #27	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5041.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #28	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5104.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5137.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5141.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #30	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5067.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #31	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5038.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #32	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5195.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #33	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5080.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #34	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5050.9	Semi standard non polar	33892256
Subulin,3TMS,isomer #35	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5114.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #36	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5078.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #37	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5123.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #38	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5068.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #39	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5092.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5211.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #40	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5131.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #41	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5063.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #42	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5041.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #43	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5149.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #44	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5018.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #45	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5003.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #46	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5051.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #47	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5023.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #48	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5056.5	Semi standard non polar	33892256
Subulin,3TMS,isomer #49	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5006.2	Semi standard non polar	33892256
Subulin,3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5108.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #50	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5171.0	Semi standard non polar	33892256
Subulin,3TMS,isomer #51	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5048.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #52	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5011.7	Semi standard non polar	33892256
Subulin,3TMS,isomer #53	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5085.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #54	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5040.2	Semi standard non polar	33892256
Subulin,3TMS,isomer #55	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5077.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #56	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5024.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #57	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5142.2	Semi standard non polar	33892256
Subulin,3TMS,isomer #58	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5106.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #59	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5096.4	Semi standard non polar	33892256
Subulin,3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5070.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #60	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5049.6	Semi standard non polar	33892256
Subulin,3TMS,isomer #61	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O2	5119.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #62	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5075.1	Semi standard non polar	33892256
Subulin,3TMS,isomer #63	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5074.8	Semi standard non polar	33892256
Subulin,3TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5118.3	Semi standard non polar	33892256
Subulin,3TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5089.9	Semi standard non polar	33892256
Subulin,3TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5165.5	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5518.3	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5547.3	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5514.2	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5514.4	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5555.7	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5566.5	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5514.4	Semi standard non polar	33892256
Subulin,1TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5503.0	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5603.9	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5613.1	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5635.2	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5583.6	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5583.4	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5569.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5569.6	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5590.3	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5533.3	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5548.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5574.4	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5561.9	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5594.3	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5538.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #22	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5526.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #23	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5642.3	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #24	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5584.2	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #25	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5585.2	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #26	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5600.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #27	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5598.4	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #28	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5613.7	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5571.8	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5567.1	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5608.9	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5637.8	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5578.4	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5580.4	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5585.3	Semi standard non polar	33892256
Subulin,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)/C(=C\C1=CC(O)=C(O)C(O)=C1)O2	5579.5	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 - Subulin GC-MS (1 TMS) - 70eV, Positive	splash10-0cn9-9326227000-d57981a306da595b5a43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9355256000-f13600417054a132bd39	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subulin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	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 - Subulin 10V, Negative-QTOF	splash10-00xr-2546519000-2ceba2ecb6bd636190aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 20V, Negative-QTOF	splash10-014j-2449502000-796defb19acf8f617a5a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 40V, Negative-QTOF	splash10-014i-3469100000-782a315a919afda439f2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 10V, Negative-QTOF	splash10-0601-0337619000-d55df06e18efb9fed2e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 20V, Negative-QTOF	splash10-0002-4964332000-c225fe09b52189ffe7d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 40V, Negative-QTOF	splash10-0002-0191000000-ad88440e62215ce0e48f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 10V, Positive-QTOF	splash10-016r-0339806000-08ac9cdc20a1b171e494	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 20V, Positive-QTOF	splash10-014i-0439300000-1976ff5faea54d29f796	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 40V, Positive-QTOF	splash10-014i-0937000000-2636a48a8a3e49ff6546	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 10V, Positive-QTOF	splash10-016r-0109701000-74d4b0ac971b5da63054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 20V, Positive-QTOF	splash10-014j-0923100000-2bb74c2ecd042e965352	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subulin 40V, Positive-QTOF	splash10-052b-4906110000-eae74989a56a50f81e60	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016575

KNApSAcK ID

C00008061

Chemspider ID

57487579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73950877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861571

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 Subulin (HMDB0037500)

MOL for HMDB0037500 (Subulin)

3D MOL for HMDB0037500 (Subulin)

3D SDF for HMDB0037500 (Subulin)

3D-SDF for HMDB0037500 (Subulin)

PDB for HMDB0037500 (Subulin)

3D PDB for HMDB0037500 (Subulin)

SMILES for HMDB0037500 (Subulin)

INCHI for HMDB0037500 (Subulin)

Structure for HMDB0037500 (Subulin)

3D Structure for HMDB0037500 (Subulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra