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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:02:52 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035104

Secondary Accession Numbers

HMDB35104

Metabolite Identification

Common Name

Diacetoxyscirpenol

Description

Anguidine, also known as ANG 66 or NSC 141537, 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 small amount of articles have been published on Anguidine.

Structure

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

  Mrv0541 09061400482D          

 26 29  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
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    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
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    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
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    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
    2.8526   -0.7695    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
    0.1153   -0.3063    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0035104
     RDKit          3D
Diacetoxyscirpenol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.4475    4.5415    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    3.0575    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    2.5459    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.2344   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.9232   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.1344   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.3099    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.6659    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.2131   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.3482   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.5792   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.4655   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.5172   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -2.4333    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.1093   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -2.8028   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5950   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.0521   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.7977   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.3745   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.0555   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1193    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.2501    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.1997    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.2816    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -1.1154    2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    4.9172    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.0065   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    4.6921    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.7466   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.6573   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.5064    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -1.2614    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -1.5084    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.1309    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.7850   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -2.1429   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917   -0.4040   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9773   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.3767   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -3.3638    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.4036   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -3.4944   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.2509   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    2.3102   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.4204   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.6187    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.7097    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    1.9004    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.2384    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.4535    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.2713    2.4650 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
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 12  6  1  0
 24 14  1  0
 22  6  1  0
 26 24  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
M  END

  Mrv0541 09061400482D          

 26 29  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
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    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
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    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
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    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
    2.8526   -0.7695    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
    0.1153   -0.3063    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035104

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
AUGQEEXBDZWUJY-UHFFFAOYSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.4055

> <EXACT_MASS>
366.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.393128733340575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3769996053333339

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641972862131988

> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002

> <JCHEM_REFRACTIVITY>
89.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetoxyscirpenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035104
     RDKit          3D
Diacetoxyscirpenol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.4475    4.5415    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    3.0575    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    2.5459    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.2344   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.9232   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.1344   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.3099    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.6659    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.2131   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.3482   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.5792   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.4655   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.5172   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -2.4333    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.1093   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -2.8028   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5950   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.0521   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.7977   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.3745   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.0555   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1193    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.2501    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.1997    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.2816    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -1.1154    2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    4.9172    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.0065   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    4.6921    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.7466   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.6573   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.5064    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -1.2614    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -1.5084    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.1309    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.7850   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -2.1429   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917   -0.4040   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9773   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.3767   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -3.3638    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.4036   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -3.4944   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.2509   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    2.3102   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.4204   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.6187    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.7097    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    1.9004    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.2384    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.4535    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.2713    2.4650 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
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 12  6  1  0
 24 14  1  0
 22  6  1  0
 26 24  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  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       7.992  -1.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.348  -1.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.673  -0.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.279  -0.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.602   0.537   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.705   1.279   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       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   17                                                            
CONECT    5    6   10                                                       
CONECT    6    5   18                                                       
CONECT    7   10   13                                                       
CONECT    8   18   23                                                       
CONECT    9   19   24                                                       
CONECT   10    1    5    7                                                  
CONECT   11    2   20   23                                                  
CONECT   12    3   21   25                                                  
CONECT   13    7   18   26                                                  
CONECT   14   15   16   22                                                  
CONECT   15   14   17   25                                                  
CONECT   16   14   19   26                                                  
CONECT   17    4   15   18   19                                             
CONECT   18    6    8   13   17                                             
CONECT   19    9   16   17   24                                             
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23    8   11                                                       
CONECT   24    9   19                                                       
CONECT   25   12   15                                                       
CONECT   26   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0248433
HETATM    1  C1  UNL     1      -1.513  -3.942   1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.243  -2.513   1.753  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.221  -2.103   2.941  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.000  -1.553   0.782  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.742  -0.180   1.137  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.533   0.534  -0.132  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.831   0.370  -0.937  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.939   1.129  -0.298  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.548   2.238   0.590  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.644   2.879   1.385  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.292   2.682   0.712  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.287   2.007  -0.093  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.030   2.345   0.154  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.745   2.047  -1.029  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.838   1.029  -0.683  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.700   1.501   0.269  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.889  -0.040  -0.135  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.474  -1.294  -0.005  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.767  -1.948   1.155  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.394  -3.291   1.236  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.475  -1.349   2.204  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.642  -0.002  -0.942  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.379  -1.313  -1.590  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.937   1.110  -1.927  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.532   1.307  -3.203  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.822   0.656  -2.990  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.861  -4.008   0.354  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.355  -4.356   2.021  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.648  -4.590   1.544  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.659   0.238   1.639  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.022  -0.157   1.900  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.642   0.781  -1.927  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.126  -0.705  -0.941  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.576   1.593  -1.109  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.650   0.488   0.267  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.273   3.280   2.347  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.458   2.159   1.603  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.069   3.673   0.733  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.077   3.508   1.391  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.466   2.357  -1.160  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.119   2.920  -1.537  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.275   0.757  -1.638  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.436   2.334   0.698  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.700   0.329   0.897  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.711  -3.662   0.245  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.786  -4.009   1.783  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.333  -3.149   1.845  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.590  -1.421  -2.069  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.594  -2.118  -0.828  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.150  -1.464  -2.374  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.108   0.615  -3.755  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.597   2.304  -3.694  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   30   31
CONECT    6    7   12   22
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   11   11
CONECT   10   36   37   38
CONECT   11   12   39
CONECT   12   13   40
CONECT   13   14
CONECT   14   15   24   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   22   44
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   45   46   47
CONECT   22   23   24
CONECT   23   48   49   50
CONECT   24   25   26
CONECT   25   26   51   52
END

HMDB0035104
     RDKit          3D
Diacetoxyscirpenol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.4475    4.5415    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    3.0575    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    2.5459    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.2344   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.9232   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.1344   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.3099    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.6659    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.2131   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.3482   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.5792   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.4655   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.5172   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -2.4333    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.1093   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -2.8028   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5950   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.0521   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.7977   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.3745   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.0555   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1193    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.2501    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.1997    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.2816    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -1.1154    2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    4.9172    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.0065   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0061    0.6573   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.5064    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -1.2614    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -1.5084    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.1309    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.7850   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -2.1429   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917   -0.4040   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9773   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.3767   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -3.3638    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.4036   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -3.4944   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.2509   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    2.3102   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.4204   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.6187    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.7097    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    1.9004    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.2384    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.4535    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.2713    2.4650 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
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 17 18  1  0
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 19 21  2  0
 17 22  1  0
 22 23  1  0
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 12  6  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4, 15-Diacetoxyscirpen-3-ol	HMDB
4,15-Di-O-acetylscirpenol	HMDB
4,15-Diacetoxyscirp-9-en-3-ol	HMDB
4,15-Diacetoxyscirpen-3-ol	HMDB
4,15-Diacetoxyscirpenol	HMDB
4alpha-Hydroxy-12,13-epoxytrichothec-9-ene	HMDB
ANG 66	HMDB
Anguidin	HMDB
Anguidine analog diacetoxyscirpenol	HMDB
Diazetoxyskirpenol	HMDB
NSC 141537	HMDB
Scirp-9-ene-3alpha,4beta,15-triol, 4,15-diacetate	HMDB
Scirpenetriol 4,15-diacetate	HMDB
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate	HMDB
[11'-(Acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl]methyl acetic acid	HMDB
Trichothec-9-ene-3alpha, 4beta, 15-triol, 12,13-epoxy-, 4,15-diacetate	HMDB
Diacetoxyscirpenol	HMDB
Anguidine	HMDB, MeSH

Chemical Formula

C₁₉H₂₆O₇

Average Molecular Weight

366.4055

Monoisotopic Molecular Weight

366.167853186

IUPAC Name

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

Traditional Name

diacetoxyscirpenol

CAS Registry Number

2270-40-8

SMILES

CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

InChI Identifier

InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

InChI Key

AUGQEEXBDZWUJY-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
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	161 - 162 °C	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	1.03 g/L	ALOGPS
logP	1.03	ALOGPS
logP	0.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	37.39 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]+	186.969	31661259
DarkChem	[M-H]-	177.817	31661259
DeepCCS	[M-2H]-	209.9	30932474
DeepCCS	[M+Na]+	185.379	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diacetoxyscirpenol	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1	3710.8	Standard polar	33892256
Diacetoxyscirpenol	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1	2284.8	Standard non polar	33892256
Diacetoxyscirpenol	CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1	2513.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diacetoxyscirpenol,1TMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2462.5	Semi standard non polar	33892256
Diacetoxyscirpenol,1TBDMS,isomer #1	CC(=O)OCC12CCC(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	2695.2	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 - Diacetoxyscirpenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-2592000000-16f4741dd58f1f85bc7e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetoxyscirpenol GC-MS (1 TMS) - 70eV, Positive	splash10-03di-7394100000-ab75df657e170290fbeb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetoxyscirpenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetoxyscirpenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetoxyscirpenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Diacetoxyscirpenol 10V, Positive-QTOF	splash10-0ar0-0019000000-9bebdb0b538385dbe8ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 20V, Positive-QTOF	splash10-0aor-1559000000-edcde62355aabd0612c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 40V, Positive-QTOF	splash10-02ta-6392000000-dad5b393198b429ebf39	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 10V, Negative-QTOF	splash10-01b9-2009000000-f394e8aa968e190568f9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 20V, Negative-QTOF	splash10-0a4i-7419000000-8da1fcc85358f3e68229	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 40V, Negative-QTOF	splash10-0a4i-6900000000-c84c06511eac299b6402	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 10V, Positive-QTOF	splash10-0690-0009000000-930a1f13798f354350ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 20V, Positive-QTOF	splash10-0002-2094000000-bf8d2f1d7d17ced7c441	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 40V, Positive-QTOF	splash10-00kg-2396000000-b01a3a1b96f6d77de1f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 10V, Negative-QTOF	splash10-0600-3039000000-57746e7e306faca6b02a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 20V, Negative-QTOF	splash10-0a4i-9000000000-c90d1a35659a45bfc1bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetoxyscirpenol 40V, Negative-QTOF	splash10-0a4l-9100000000-0233b0fddd2d620f6c90	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diacetoxyscirpenol

METLIN ID

Not Available

PubChem Compound

422111

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 Diacetoxyscirpenol (HMDB0035104)

MOL for HMDB0035104 (Diacetoxyscirpenol)

3D MOL for HMDB0035104 (Diacetoxyscirpenol)

3D SDF for HMDB0035104 (Diacetoxyscirpenol)

3D-SDF for HMDB0035104 (Diacetoxyscirpenol)

PDB for HMDB0035104 (Diacetoxyscirpenol)

3D PDB for HMDB0035104 (Diacetoxyscirpenol)

SMILES for HMDB0035104 (Diacetoxyscirpenol)

INCHI for HMDB0035104 (Diacetoxyscirpenol)

Structure for HMDB0035104 (Diacetoxyscirpenol)

3D Structure for HMDB0035104 (Diacetoxyscirpenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra