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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:56 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035590

Secondary Accession Numbers

HMDB35590

Metabolite Identification

Common Name

15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside

Description

15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308342D          

 34 38  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -4.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -5.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  7  1  0  0  0  0
 25 11  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0035590
     RDKit          3D
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.8950    3.6509    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    2.1717    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.6033    3.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.4066    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0013    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5982   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.2398   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.4323   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -2.3005    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -2.7662    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.6461    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.1106   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7524   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.2504   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.1276   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.2663   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9859   -0.6062    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    0.1969    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.2160    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    2.0542    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    3.2584    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.8438   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    1.4698    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    1.5224    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.1280    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396   -0.5077    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2804   -1.9149    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2777   -0.3442   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.3350   -3.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2745    4.1195    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.4014    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.2905    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.3070   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1934   -3.8251    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 65  1  0
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 33 68  1  0
M  END


  Mrv0541 05061308342D          

 34 38  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8631   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035590

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
HUIYHYRPRGTYKA-UHFFFAOYSA-N

> <FORMULA>
C23H34O11

> <MOLECULAR_WEIGHT>
486.5095

> <EXACT_MASS>
486.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99252416990809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.8349614506666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89459378261919

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.156627413121203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835559523428

> <JCHEM_POLAR_SURFACE_AREA>
167.67

> <JCHEM_REFRACTIVITY>
112.36149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035590
     RDKit          3D
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.8950    3.6509    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    2.1717    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.6033    3.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.4066    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0013    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5982   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.2398   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.4323   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -2.3005    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -2.7662    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.6461    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.1106   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7524   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.2504   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.1276   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.2663   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.6953   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.6062    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    0.1969    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.2160    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    2.0542    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    3.2584    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.8438   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    1.4698    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    1.5224    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.1280    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396   -0.5077    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -0.6832    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.9149    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.1334   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.3668   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.8284   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.3442   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.3350   -3.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.9348    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    4.0341    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1195    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.4014    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.2905    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.3070   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.4436   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -1.0532   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -2.0137   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -2.1238    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -2.7234   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -3.8251    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -3.2709    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.2971    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9223   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.8814   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.9501   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.0847   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.5986   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.5558    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    3.8722    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.9333    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    3.3942   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    2.1737    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    1.1969    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.2667   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664   -0.8715    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -0.7372    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4920    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7592   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8112   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.7595   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -1.1214   -4.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.5481   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 12  6  1  0
 32 14  1  0
 30  6  1  0
 34 32  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  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       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.123   3.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.071   0.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.003  -7.378   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.458  -6.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.611  -7.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.072  -7.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.379  -5.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.310  -8.886   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.627   4.238   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.303  -9.420   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.225  -8.444   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.840  -5.426   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.766  -5.381   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   21                                                            
CONECT    4    5   10                                                       
CONECT    5    4   22                                                       
CONECT    6   10   13                                                       
CONECT    7   12   24                                                       
CONECT    8   22   30                                                       
CONECT    9   23   31                                                       
CONECT   10    1    4    6                                                  
CONECT   11    2   25   30                                                  
CONECT   12    7   14   32                                                  
CONECT   13    6   22   33                                                  
CONECT   14   12   15   26                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   20   28                                                  
CONECT   17   18   19   29                                                  
CONECT   18   17   21   34                                                  
CONECT   19   17   23   33                                                  
CONECT   20   16   32   34                                                  
CONECT   21    3   18   22   23                                             
CONECT   22    5    8   13   21                                             
CONECT   23    9   19   21   31                                             
CONECT   24    7                                                            
CONECT   25   11                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30    8   11                                                       
CONECT   31    9   23                                                       
CONECT   32   12   20                                                       
CONECT   33   13   19                                                       
CONECT   34   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035590
HETATM    1  C1  UNL     1       1.895   3.651   2.165  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.783   2.172   2.273  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.644   1.603   3.392  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.833   1.407   1.119  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.736   0.001   1.117  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.817  -0.598  -0.248  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.149  -0.240  -0.891  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.026  -1.432  -1.136  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.112  -2.300   0.078  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.366  -2.766   0.681  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.927  -2.646   0.609  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.723  -2.111  -0.094  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.650  -2.752  -1.314  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.720  -2.250  -2.185  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.612  -2.128  -1.428  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.624  -2.266  -2.346  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.625  -0.695  -0.894  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.986  -0.606   0.414  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.113   0.197   0.573  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.923   1.216   1.471  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.993   2.054   1.527  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.851   3.258   0.577  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.735   2.844  -0.729  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.351   1.470   1.487  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.947   1.522   2.752  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.502   0.128   0.862  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.640  -0.508   1.316  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.244  -0.683   1.131  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.280  -1.915   0.513  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.749  -0.133  -1.206  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.742   1.367  -1.296  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.991  -0.828  -2.517  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.278  -0.344  -3.756  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.636  -0.335  -3.574  1.00  0.00           O  
HETATM   35  H1  UNL     1       2.605   3.935   1.344  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.904   4.034   1.846  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.274   4.119   3.081  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.636  -0.401   1.675  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.880  -0.290   1.729  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.041   0.307  -1.844  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.719   0.444  -0.217  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.054  -1.053  -1.317  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.747  -2.014  -2.031  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.562  -2.124   1.584  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.201  -2.723  -0.021  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.193  -3.825   1.025  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.876  -3.271   1.487  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.868  -2.297   0.576  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.629  -2.922  -3.041  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.647  -2.881  -0.648  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.357  -2.950  -3.007  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.348  -0.085  -1.506  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.491   0.599  -0.364  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.909   2.556   2.558  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.962   3.872   0.900  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.719   3.933   0.682  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.288   3.394  -1.351  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.983   2.174   0.860  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.880   1.197   2.664  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.531   0.267  -0.252  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.466  -0.871   2.217  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.110  -0.737   2.227  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.584  -2.492   0.883  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.371   1.759  -2.265  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.055   1.811  -0.525  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.774   1.759  -1.188  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.125  -1.121  -4.467  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.341   0.548  -3.735  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   39
CONECT    6    7   12   30
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   11   11
CONECT   10   44   45   46
CONECT   11   12   47
CONECT   12   13   48
CONECT   13   14
CONECT   14   15   32   49
CONECT   15   16   17   50
CONECT   16   51
CONECT   17   18   30   52
CONECT   18   19
CONECT   19   20   28   53
CONECT   20   21
CONECT   21   22   24   54
CONECT   22   23   55   56
CONECT   23   57
CONECT   24   25   26   58
CONECT   25   59
CONECT   26   27   28   60
CONECT   27   61
CONECT   28   29   62
CONECT   29   63
CONECT   30   31   32
CONECT   31   64   65   66
CONECT   32   33   34
CONECT   33   34   67   68
END

HMDB0035590
     RDKit          3D
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.8950    3.6509    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    2.1717    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.6033    3.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.4066    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0013    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5982   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.2398   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.4323   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -2.3005    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -2.7662    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.6461    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.1106   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7524   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.2504   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.1276   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.2663   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.6953   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.6062    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    0.1969    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.2160    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    2.0542    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    3.2584    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.8438   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    1.4698    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    1.5224    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.1280    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396   -0.5077    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -0.6832    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.9149    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.1334   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.3668   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.8284   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.3442   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.3350   -3.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.9348    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    4.0341    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1195    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.4014    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.2905    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.3070   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.4436   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -1.0532   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -2.0137   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -2.1238    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -2.7234   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -3.8251    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -3.2709    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.2971    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9223   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.8814   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.9501   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.0847   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.5986   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.5558    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    3.8722    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.9333    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    3.3942   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    2.1737    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    1.1969    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.2667   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664   -0.8715    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -0.7372    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4920    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7592   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8112   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.7595   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -1.1214   -4.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.5481   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 12  6  1  0
 32 14  1  0
 30  6  1  0
 34 32  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(10'-Hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₃₄O₁₁

Average Molecular Weight

486.5095

Monoisotopic Molecular Weight

486.21011193

IUPAC Name

10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

Traditional Name

10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

99124-45-5

SMILES

CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1

InChI Identifier

InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3

InChI Key

HUIYHYRPRGTYKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035590)

Cellular substructure

Extracellular (HMDB: HMDB0035590)
Cytoplasm (HMDB: HMDB0035590)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035590)

Source

Endogenous

Endogenous (HMDB: HMDB0035590)

Animal

Animal (HMDB: HMDB0035590)

Exogenous

Food

Food (HMDB: HMDB0035590)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035590)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035590)

Cellular process

Cell signaling (HMDB: HMDB0035590)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035590)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035590)

Nutrient

Nutrient (HMDB: HMDB0035590)

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	8.36 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.36 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.912	31661259
DarkChem	[M-H]-	199.166	31661259
DeepCCS	[M-2H]-	238.505	30932474
DeepCCS	[M+Na]+	213.732	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1	3577.0	Standard polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1	3402.8	Standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1	3754.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C12CO2	3592.8	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2(C)C12CO2	3594.6	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2(C)C12CO2	3567.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3552.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3532.5	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2(C)C12CO2	3509.6	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #10	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3451.0	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2(C)C12CO2	3499.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3477.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3462.5	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2(C)C12CO2	3488.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #6	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3481.8	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #7	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3456.0	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #8	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3453.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TMS,isomer #9	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3447.4	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2(C)C12CO2	3432.5	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #10	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3371.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3411.8	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3395.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3398.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3397.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #6	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3391.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #7	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3402.0	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #8	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3390.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TMS,isomer #9	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3390.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,4TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C12CO2	3355.3	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,4TMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C12CO2	3353.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,4TMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3343.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,4TMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3322.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,4TMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3336.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,5TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C12CO2	3272.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TBDMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C12CO2	3837.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TBDMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2(C)C12CO2	3819.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TBDMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C12CO2	3823.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TBDMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	3794.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,1TBDMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3784.6	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2(C)C12CO2	3974.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #10	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3941.5	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C12CO2	3985.0	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	3958.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3942.5	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C12CO2	3963.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #6	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	3953.3	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #7	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3933.7	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #8	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	3937.1	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,2TBDMS,isomer #9	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3937.4	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C12CO2	4122.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #10	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4074.4	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #2	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	4124.0	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #3	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4087.6	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #4	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	4100.8	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #5	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4093.6	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #6	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4097.8	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #7	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C12CO2	4118.9	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #8	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4102.2	Semi standard non polar	33892256
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside,3TBDMS,isomer #9	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	4114.5	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 - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-7563900000-1c0b4d4171730a89a2f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside GC-MS (2 TMS) - 70eV, Positive	splash10-02tc-8972108000-d064a0ffd2f496101bde	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 10V, Positive-QTOF	splash10-00or-1027900000-e4a0b983baf1b84d415f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 20V, Positive-QTOF	splash10-05r0-1589200000-99cb3f157319bbf1ce81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 40V, Positive-QTOF	splash10-014i-5494000000-10dfd7a67aaf90279ab0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 10V, Negative-QTOF	splash10-007c-5206900000-3a7f31121457db3b0a00	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 20V, Negative-QTOF	splash10-0abc-7429400000-d43dc4cfa2dd40a071b9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4i-2900000000-23e378633777d830c744	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 10V, Negative-QTOF	splash10-000f-1000900000-cbe4cf401eb5c8821200	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 20V, Negative-QTOF	splash10-0a4i-9000700000-254367a93a64c280b1f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4i-9003200000-e239a135ebd1e635d5dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 10V, Positive-QTOF	splash10-004i-0000900000-ff6a6b1c4250cfdec848	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 20V, Positive-QTOF	splash10-004v-1020900000-41889cb27f2232559312	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside 40V, Positive-QTOF	splash10-052e-9501100000-60654292a029eac5d868	2021-09-24	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

FDB014282

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74105490

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside (HMDB0035590)

MOL for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

3D MOL for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

3D SDF for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

3D-SDF for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

PDB for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

3D PDB for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

SMILES for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

INCHI for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

Structure for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

3D Structure for HMDB0035590 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra