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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:12 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034576

Secondary Accession Numbers

HMDB34576

Metabolite Identification

Common Name

3-Acetoxyscirpene-4,15-diol

Description

3-Acetoxyscirpene-4,15-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. Based on a literature review a significant number of articles have been published on 3-Acetoxyscirpene-4,15-diol.

Structure

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

HMDB0034576
     RDKit          3D
3-Acetoxyscirpene-4,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.1973    3.0632   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.6680   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    0.7862   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.3222   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    0.0002   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.4226   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.5395   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.2872   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.6029   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.9653    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    3.3289    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.0171    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.3644    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.7509   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.9606   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.0036   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.2460    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -2.3631    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.1197    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.3779    1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -1.7246   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -2.6630   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -2.9371   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    3.7135   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.9999   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    3.4802    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.7161   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5297   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.0151   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.3535   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    3.8026   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    4.0034    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.1707    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.1860    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1477    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.0492    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4389    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -1.5702   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.2042   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.3414   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.3589    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.3820    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -2.3430    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.8737    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.9085    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.4911   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -3.0599    0.2612 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  6  1  0
 14  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END


  Mrv0541 09061400472D          

 23 26  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    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 13  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 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034576

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO

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

> <INCHI_KEY>
NFFRTZSZVQIMDJ-UHFFFAOYSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.3689

> <EXACT_MASS>
324.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.437210329115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.06412580500000041

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014172798213298

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513600004851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016340820030052

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034576
     RDKit          3D
3-Acetoxyscirpene-4,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.1973    3.0632   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.6680   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    0.7862   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.3222   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    0.0002   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.4226   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.5395   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.2872   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.6029   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.9653    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    3.3289    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.0171    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.3644    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.7509   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.9606   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.0036   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.2460    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -2.3631    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.1197    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.3779    1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -1.7246   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -2.6630   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -2.9371   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    3.7135   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.9999   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    3.4802    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.7161   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5297   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.0151   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.3535   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    3.8026   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    4.0034    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.1707    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.1860    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1477    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.0492    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4389    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -1.5702   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.2042   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.3414   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.3589    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.3820    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -2.3430    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.8737    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.9085    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.4911   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -3.0599    0.2612 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  6  1  0
 14  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       8.235   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.960   3.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.426   3.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.535   4.781   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.071   3.500   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   22                                                  
CONECT   13   12   15   20                                                  
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   13                                                            
CONECT   21    8   17                                                       
CONECT   22   10   12                                                       
CONECT   23   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0034576
HETATM    1  C1  UNL     1       4.197   3.063  -0.750  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.726   1.668  -0.545  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.590   0.786  -0.369  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.377   1.322  -0.543  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.980   0.000  -0.347  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.096  -0.423  -1.549  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.156   0.539  -1.622  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.135   0.287  -1.271  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.741   1.603  -0.914  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.257   1.965   0.217  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.843   3.329   0.461  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.285   1.017   1.346  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.361  -0.364   0.803  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.348  -0.751  -0.220  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.964  -1.961  -0.949  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.214  -3.004  -0.096  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.035  -1.246   0.289  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.088  -2.363   1.257  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.894  -0.120   0.737  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.497  -0.378   1.943  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.681  -1.725  -0.954  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.880  -2.663  -0.749  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.734  -2.937  -1.448  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.425   3.713  -1.200  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.108   3.000  -1.400  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.500   3.480   0.243  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.787  -0.716  -0.200  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.739  -0.530  -2.450  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.655   0.015  -2.243  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.743   2.354  -1.725  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.198   3.803  -0.460  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.140   4.003   0.958  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.753   3.171   1.106  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.502   1.186   2.106  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.242   1.148   1.945  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.420  -1.049   1.654  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.372  -0.439   0.296  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.972  -1.570  -1.285  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.434  -2.204  -1.871  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.140  -3.341  -0.174  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.894  -2.359   1.980  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.080  -3.382   0.780  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.873  -2.343   1.852  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.387   0.874   0.689  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.339  -0.909   1.804  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.795  -2.491  -1.327  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.054  -3.060   0.261  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   21   28
CONECT    7    8
CONECT    8    9   14   29
CONECT    9   10   10   30
CONECT   10   11   12
CONECT   11   31   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   17
CONECT   15   16   38   39
CONECT   16   40
CONECT   17   18   19   21
CONECT   18   41   42   43
CONECT   19   20   44
CONECT   20   45
CONECT   21   22   23
CONECT   22   23   46   47
END

HMDB0034576
     RDKit          3D
3-Acetoxyscirpene-4,15-diol
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.1973    3.0632   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.6680   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    0.7862   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.3222   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    0.0002   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.4226   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.5395   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.2872   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.6029   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.9653    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    3.3289    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.0171    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.3644    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.7509   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.9606   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.0036   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -1.2460    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -2.3631    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.1197    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.3779    1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -1.7246   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -2.6630   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -2.9371   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    3.7135   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.9999   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    3.4802    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.7161   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5297   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.0151   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.3535   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    3.8026   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    4.0034    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.1707    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.1860    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1477    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.0492    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.4389    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -1.5702   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.2042   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.3414   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.3589    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.3820    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -2.3430    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.8737    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.9085    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.4911   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -3.0599    0.2612 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 19  5  1  0
 23 21  1  0
 21  6  1  0
 14  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 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
(3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol	HMDB
11'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₆

Average Molecular Weight

324.3689

Monoisotopic Molecular Weight

324.1572885

IUPAC Name

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

Traditional Name

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

CAS Registry Number

70402-13-0

SMILES

CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO

InChI Identifier

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

InChI Key

NFFRTZSZVQIMDJ-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

Substituents

Trichothecene skeleton
Oxepane
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Observation

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0034576)

Blood and lymphatic system disorder

Shock (HMDB: HMDB0034576)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0034576)
Inhalation (HMDB: HMDB0034576)

Enteral

Ingestion (HMDB: HMDB0034576)

Source

Endogenous

Endogenous (HMDB: HMDB0034576)

Animal

Animal (HMDB: HMDB0034576)

Exogenous

Food

Food (HMDB: HMDB0034576)

Exogenous (HMDB: HMDB0034576)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034576)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034576)

Lipid metabolism pathway (HMDB: HMDB0034576)

Cellular process

Cell signaling (HMDB: HMDB0034576)

Biochemical process

Lipid transport (HMDB: HMDB0034576)

Role

Biological role

Energy source (HMDB: HMDB0034576)

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	4.41 g/L	ALOGPS
logP	0.53	ALOGPS
logP	-0.064	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.51	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	33.44 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]+	174.427	31661259
DarkChem	[M-H]-	167.314	31661259
DeepCCS	[M-2H]-	204.015	30932474
DeepCCS	[M+Na]+	179.268	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.2	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
3-Acetoxyscirpene-4,15-diol	CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO	3640.9	Standard polar	33892256
3-Acetoxyscirpene-4,15-diol	CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO	2265.0	Standard non polar	33892256
3-Acetoxyscirpene-4,15-diol	CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO	2404.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Acetoxyscirpene-4,15-diol,1TMS,isomer #1	CC(=O)OC1C2OC3C=C(C)CCC3(CO)C(C)(C1O[Si](C)(C)C)C21CO1	2437.5	Semi standard non polar	33892256
3-Acetoxyscirpene-4,15-diol,1TMS,isomer #2	CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C(C)(C1O)C21CO1	2399.8	Semi standard non polar	33892256
3-Acetoxyscirpene-4,15-diol,2TMS,isomer #1	CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C(C)(C1O[Si](C)(C)C)C21CO1	2406.9	Semi standard non polar	33892256
3-Acetoxyscirpene-4,15-diol,1TBDMS,isomer #1	CC(=O)OC1C2OC3C=C(C)CCC3(CO)C(C)(C1O[Si](C)(C)C(C)(C)C)C21CO1	2684.1	Semi standard non polar	33892256
3-Acetoxyscirpene-4,15-diol,1TBDMS,isomer #2	CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C(C)(C1O)C21CO1	2641.5	Semi standard non polar	33892256
3-Acetoxyscirpene-4,15-diol,2TBDMS,isomer #1	CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C(C)(C1O[Si](C)(C)C(C)(C)C)C21CO1	2879.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetoxyscirpene-4,15-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-3981000000-4b3d0372bb25dd3c6674	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetoxyscirpene-4,15-diol GC-MS (2 TMS) - 70eV, Positive	splash10-002g-4291200000-377d1cbcbb354bfbdd99	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetoxyscirpene-4,15-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 - 3-Acetoxyscirpene-4,15-diol 10V, Positive-QTOF	splash10-056r-0069000000-4cb5715dfafc9651186f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Positive-QTOF	splash10-0aor-1494000000-a7912aa2bd1e4b1b706c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Positive-QTOF	splash10-014i-9470000000-1bc983cfa72e54e48460	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Negative-QTOF	splash10-00di-2069000000-a3625f03328c7f4a26c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Negative-QTOF	splash10-0a4i-5393000000-af4aba9897b36e553eb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Negative-QTOF	splash10-0a4i-9700000000-052d99ea358f2383c465	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Positive-QTOF	splash10-004i-0029000000-ef8f490d2b19b4246c79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Positive-QTOF	splash10-056r-0098000000-7e9c9a2fe6b2ce028450	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Positive-QTOF	splash10-0k97-8691000000-ccae418670c4f63445f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Negative-QTOF	splash10-00di-0009000000-fdc1f5bf2fb6e471fcb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Negative-QTOF	splash10-03k9-0095000000-0fab9f43e4548f091c8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Negative-QTOF	splash10-0gx0-1090000000-592db9b2f315c39b85cc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013089

KNApSAcK ID

C00035767

Chemspider ID

4509341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431810

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1844151

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 3-Acetoxyscirpene-4,15-diol (HMDB0034576)

MOL for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

3D MOL for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

3D SDF for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

3D-SDF for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

PDB for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

3D PDB for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

SMILES for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

INCHI for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

Structure for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

3D Structure for HMDB0034576 (3-Acetoxyscirpene-4,15-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra