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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:52:13 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035847

Secondary Accession Numbers

HMDB35847

Metabolite Identification

Common Name

4-Acetoxyscirpene-3,15-diol

Description

4-Acetoxyscirpene-3,15-diol 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. 4-Acetoxyscirpene-3,15-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0035847
     RDKit          3D
4-Acetoxyscirpene-3,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8661    2.7347    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.1484    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    2.9302    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.8068    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    0.2808    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.7278    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.0310    2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.9767    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.9637    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.0555    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.0327    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.0844    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.1479    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.2980   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.7781   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.5469   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.5684   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.6638   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.4772   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.0274   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -1.8792   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.7825   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -1.9202   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.5431    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    3.8349    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    2.2770   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.0732    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.3980    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0112    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.8977    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.6393    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.2168    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    3.1262    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.1755    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.8442    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.3794   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.8028   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.5699   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.7494   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -1.2395   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.5676   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.7178   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.8045   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.2142   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.8798   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -2.6867   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.8468   -0.7235 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  8  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END


  Mrv0541 05061308442D          

 23 26  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
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.1211    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
    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
    1.1928   -2.6211    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
    0.1197   -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
    1.0605   -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
    2.2343    0.8623    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
   -0.4878   -2.2009    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
    1.3576   -1.8128    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
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(20)13(22-10(2)19)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
YIFMFXZUYBFVFL-UHFFFAOYSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.3689

> <EXACT_MASS>
324.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40582137081677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.06412580500000042

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.99885642957257

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067131394114906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016521419950697

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035847
     RDKit          3D
4-Acetoxyscirpene-3,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8661    2.7347    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.1484    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    2.9302    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.8068    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    0.2808    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.7278    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.0310    2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.9767    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.9637    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.0555    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.0327    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.0844    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.1479    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.2980   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.7781   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.5469   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.5684   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.6638   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.4772   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.0274   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -1.8792   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.7825   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -1.9202   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.5431    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    3.8349    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    2.2770   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.0732    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.3980    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0112    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.8977    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.6393    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.2168    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    3.1262    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.1755    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.8442    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.3794   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.8028   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.5699   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.7494   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -1.2395   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.5676   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.7178   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.8045   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.2142   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.8798   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -2.6867   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.8468   -0.7235 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  8  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  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       3.379  -5.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.961   0.226   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       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.766  -5.381   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   16                                                       
CONECT    6    9   11                                                       
CONECT    7   16   18                                                       
CONECT    8   17   21                                                       
CONECT    9    1    4    6                                                  
CONECT   10    2   19   22                                                  
CONECT   11    6   16   23                                                  
CONECT   12   13   14   20                                                  
CONECT   13   12   15   22                                                  
CONECT   14   12   17   23                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    7   11   15                                             
CONECT   17    8   14   15   21                                             
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21    8   17                                                       
CONECT   22   10   13                                                       
CONECT   23   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0035847
HETATM    1  C1  UNL     1      -3.866   2.735   0.482  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.504   2.148   0.652  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.573   2.930   0.999  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.311   0.807   0.431  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.998   0.281   0.603  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.068  -0.728   1.729  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.395  -1.031   2.061  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.490  -1.977   1.096  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.850  -1.964   1.245  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.583  -1.056   0.526  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.092  -0.033   1.463  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.601   1.084   0.998  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.129   2.148   1.900  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.650   1.298  -0.452  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.455   0.778  -1.196  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.959  -0.547  -0.719  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.211  -1.568  -1.833  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.605  -1.664  -1.946  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.552  -0.477  -0.634  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.200  -0.027  -1.885  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.995  -1.879  -0.300  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.676  -2.782  -1.046  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.481  -1.920  -0.274  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.514   2.543   1.355  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.779   3.835   0.289  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.333   2.277  -0.408  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.284   1.073   0.907  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.493  -0.398   2.619  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.553  -2.011   2.107  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.902  -2.898   1.551  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.504  -1.639   0.207  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.042  -0.217   2.558  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.194   3.126   1.421  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.573   2.175   2.867  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.172   1.844   2.167  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.809   2.379  -0.632  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.597   0.803  -0.821  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.681   1.570  -1.116  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.732   0.749  -2.269  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.756  -1.240  -2.775  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.863  -2.568  -1.504  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.822  -1.718  -2.915  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.234  -0.804  -2.655  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.272   0.214  -1.642  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.789   0.880  -2.345  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.826  -2.687  -2.145  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.790  -3.847  -0.723  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   19   27
CONECT    6    7    8   28
CONECT    7   29
CONECT    8    9   21   30
CONECT    9   10
CONECT   10   11   16   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   19
CONECT   17   18   40   41
CONECT   18   42
CONECT   19   20   21
CONECT   20   43   44   45
CONECT   21   22   23
CONECT   22   23   46   47
END

HMDB0035847
     RDKit          3D
4-Acetoxyscirpene-3,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8661    2.7347    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.1484    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    2.9302    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.8068    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    0.2808    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.7278    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.0310    2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.9767    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.9637    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.0555    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.0327    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.0844    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.1479    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.2980   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.7781   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.5469   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.5684   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.6638   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.4772   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.0274   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -1.8792   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.7825   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -1.9202   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.5431    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    3.8349    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    2.2770   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.0732    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.3980    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.0112    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.8977    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.6393    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.2168    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    3.1262    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.1755    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.8442    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.3794   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.8028   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.5699   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.7494   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -1.2395   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.5676   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.7178   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.8045   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.2142   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.8798   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -2.6867   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.8468   -0.7235 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  8  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4beta-Acetoxyscirpene-3alpha,15-diol	MeSH
4-Acetoxyscirpenediol	MeSH
10'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetic acid	Generator
4-Acetoxyscirpene-3,15-diol	MeSH

Chemical Formula

C₁₇H₂₄O₆

Average Molecular Weight

324.3689

Monoisotopic Molecular Weight

324.1572885

IUPAC Name

10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

Traditional Name

10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1

InChI Identifier

InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(20)13(22-10(2)19)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3

InChI Key

YIFMFXZUYBFVFL-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: HMDB0035847)

Cellular substructure

Extracellular (HMDB: HMDB0035847)
Cytoplasm (HMDB: HMDB0035847)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035847)

Source

Endogenous

Endogenous (HMDB: HMDB0035847)

Animal

Animal (HMDB: HMDB0035847)

Exogenous

Food

Food (HMDB: HMDB0035847)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035847)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035847)

Cellular process

Cell signaling (HMDB: HMDB0035847)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035847)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035847)

Nutrient

Nutrient (HMDB: HMDB0035847)

Environmental role

Environmental contaminant (HMDB: HMDB0035847)

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	4.39 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-0.064	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.95 m³·mol⁻¹	ChemAxon
Polarizability	33.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.811	31661259
DarkChem	[M-H]-	168.544	31661259
DeepCCS	[M-2H]-	205.044	30932474
DeepCCS	[M+Na]+	180.27	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetoxyscirpene-3,15-diol	CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1	3517.0	Standard polar	33892256
4-Acetoxyscirpene-3,15-diol	CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1	2273.4	Standard non polar	33892256
4-Acetoxyscirpene-3,15-diol	CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1	2422.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetoxyscirpene-3,15-diol,1TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1	2445.3	Semi standard non polar	33892256
4-Acetoxyscirpene-3,15-diol,1TMS,isomer #2	CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C1(C)C21CO1	2396.2	Semi standard non polar	33892256
4-Acetoxyscirpene-3,15-diol,2TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C1(C)C21CO1	2412.7	Semi standard non polar	33892256
4-Acetoxyscirpene-3,15-diol,1TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)CCC3(CO)C1(C)C21CO1	2691.5	Semi standard non polar	33892256
4-Acetoxyscirpene-3,15-diol,1TBDMS,isomer #2	CC(=O)OC1C(O)C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	2645.8	Semi standard non polar	33892256
4-Acetoxyscirpene-3,15-diol,2TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	2894.9	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 - 4-Acetoxyscirpene-3,15-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1971000000-672a74e68c69b4aa0864	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxyscirpene-3,15-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0007-4391100000-ddd845e5c8c9e765142e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxyscirpene-3,15-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxyscirpene-3,15-diol 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 - 4-Acetoxyscirpene-3,15-diol 10V, Positive-QTOF	splash10-05r0-0069000000-edbf95134c169781fc5b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 20V, Positive-QTOF	splash10-0aor-1494000000-0f562d03c0ed6b44b675	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 40V, Positive-QTOF	splash10-014i-9470000000-8447aa4f0c47a4cff2e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 10V, Negative-QTOF	splash10-05fr-3069000000-e075d5b14c12b589d499	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 20V, Negative-QTOF	splash10-0bu3-3393000000-d3460f4398479d1ba190	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 40V, Negative-QTOF	splash10-0a4i-5900000000-485823559d284aa43163	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 10V, Negative-QTOF	splash10-05fr-8009000000-665c3440a41beb01d455	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 20V, Negative-QTOF	splash10-0a4i-9000000000-b183e5b2445ad7ad0405	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 40V, Negative-QTOF	splash10-052f-5092000000-1b99ee87c880f62ac330	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 10V, Positive-QTOF	splash10-004i-0009000000-f933cd2781eb4911e709	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 20V, Positive-QTOF	splash10-004j-0097000000-6a3f346078033195ab23	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxyscirpene-3,15-diol 40V, Positive-QTOF	splash10-0pb9-9540000000-14d6c1da5207fcc49238	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB014625

KNApSAcK ID

Not Available

Chemspider ID

3242824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4025704

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 4-Acetoxyscirpene-3,15-diol (HMDB0035847)

MOL for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

3D MOL for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

3D SDF for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

3D-SDF for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

PDB for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

3D PDB for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

SMILES for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

INCHI for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

Structure for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

3D Structure for HMDB0035847 (4-Acetoxyscirpene-3,15-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra