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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:18:17 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037062

Secondary Accession Numbers

HMDB37062

Metabolite Identification

Common Name

Sporotrichiol

Description

Sporotrichiol 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 Sporotrichiol.

Structure

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

  Mrv0541 01111302022D          

 28 31  0  0  0  0            999 V2000
   -1.4828    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4828   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.9068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7683   -0.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0538   -2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  1  6  0  0  0
  9 21  1  1  0  0  0
  6 22  1  6  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0037062
     RDKit          3D
Sporotrichiol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6697   -2.7988    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -1.9076    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.3617   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.5078   -0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4959   -1.5768    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.7234    1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5707   -0.8616    0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7895   -2.1631   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.0176   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.7484   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.1086   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.7135    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    1.6812    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    1.6074    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.0743   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720    0.0675   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.3193   -2.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3858    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.5148    0.5559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7670    0.0121   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3543    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.1834    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.9143   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    1.1766    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.7456   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.0968    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.8670    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.5873   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -2.6568    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -3.4240   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -1.9047   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -0.9592    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.3937    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -2.7481    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.5107   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.8299   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4690   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    2.8761   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.0386   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    2.4906    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.2981    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.5304   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.1291   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.0981   -3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.4195    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3948    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.5577    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.1673   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    1.8419   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    1.9187    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.9319   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    2.4054    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.3177   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.9138    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -0.0386    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.3449    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  1
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

  Mrv0541 01111302022D          

 28 31  0  0  0  0            999 V2000
   -1.4828    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4828   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.9068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7683   -0.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0538   -2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  1  6  0  0  0
  9 21  1  1  0  0  0
  6 22  1  6  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037062

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,14+,15-,17-,18?,19-,20?/m1/s1

> <INCHI_KEY>
RCFUVEKOPPKTBN-UBOCPNNGSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.285171721119674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.0561828833333324

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.043388868633038

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.02729721126093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016336181211834

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
94.03269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037062
     RDKit          3D
Sporotrichiol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6697   -2.7988    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -1.9076    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.3617   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.5078   -0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4959   -1.5768    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.7234    1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5707   -0.8616    0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7895   -2.1631   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.0176   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.7484   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.1086   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.7135    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    1.6812    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    1.6074    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.0743   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720    0.0675   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.3193   -2.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3858    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.5148    0.5559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7670    0.0121   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3543    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.1834    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.9143   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    1.1766    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.7456   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.0968    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.8670    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.5873   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -2.6568    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -3.4240   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -1.9047   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -0.9592    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.3937    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -2.7481    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.5107   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.8299   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4690   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    2.8761   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.0386   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    2.4906    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.2981    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.5304   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.1291   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.0981   -3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.4195    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3948    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.5577    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.1673   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    1.8419   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    1.9187    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.9319   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    2.4054    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.3177   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.9138    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -0.0386    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.3449    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  1
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 11-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-13         0                                  
HETATM    1  C   UNK     0      -2.768   0.617   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.102  -0.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.102  -1.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.768  -2.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.434  -1.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.434  -0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.100  -2.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.233  -1.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.233  -0.153   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.100   0.617   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.435   0.617   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.435  -2.463   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.434  -3.233   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.768  -4.003   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.773  -1.693   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.003  -0.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.028   0.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.100  -4.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.069  -2.298   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.083   1.134   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0       1.233   1.387   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.434   1.387   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -6.769  -1.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.102  -2.463   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.769  -0.153   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.436  -1.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.770  -2.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.436  -0.153   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7    6   13                                             
CONECT    6    1    5   10   22                                             
CONECT    7    5    8   18   19                                             
CONECT    8    7    9   15   16                                             
CONECT    9    8   10   17   21                                             
CONECT   10    6    9                                                       
CONECT   11    2                                                            
CONECT   12    3   23                                                       
CONECT   13    5   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16    8   15                                                       
CONECT   17    9   19   20                                                  
CONECT   18    7                                                            
CONECT   19    7   17                                                       
CONECT   20   17                                                            
CONECT   21    9                                                            
CONECT   22    6                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0037062
HETATM    1  C1  UNL     1       1.670  -2.799   0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.441  -1.908   0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.728  -2.362  -0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.933  -1.508  -0.146  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.496  -1.577   1.115  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.539  -0.723   1.352  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.571  -0.862   0.219  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.790  -2.163  -0.138  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.040   0.018  -0.876  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.818   0.748  -0.295  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.672   2.109  -0.877  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.169   0.713   1.152  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.207   1.681   1.704  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.887   1.607   2.083  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.561  -0.074  -0.467  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.972   0.068  -1.830  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.774  -0.319  -2.872  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.515   0.386   0.530  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.683  -0.515   0.556  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.767   0.012  -0.185  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.949   0.354   0.443  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.030   0.183   1.685  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.111   0.914  -0.320  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.230   1.177   0.654  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.404   1.746  -0.137  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.636  -0.097   1.355  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.346  -3.867   0.135  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.314  -2.587  -0.682  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.157  -2.657   1.151  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.814  -3.424  -0.419  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.609  -1.905  -0.933  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.981  -0.959   2.317  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.506  -0.394   0.644  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.464  -2.748   0.566  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.831  -0.511  -1.797  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.776   0.830  -1.112  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.630   2.469  -0.790  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.324   2.876  -0.469  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.909   2.039  -1.979  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.588   2.491   1.085  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.914   1.298   2.476  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.031  -0.530  -1.899  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.637   1.129  -1.965  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.438   0.098  -3.706  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.958   0.419   1.523  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.182   1.395   0.202  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.033  -0.558   1.630  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.456   0.167  -1.064  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.764   1.842  -0.794  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.969   1.919   1.420  1.00  0.00           H  
HETATM   51  H25 UNL     1       7.044   0.932  -0.550  1.00  0.00           H  
HETATM   52  H26 UNL     1       7.038   2.405   0.457  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.041   2.318  -1.015  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.016  -0.914   0.974  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.461  -0.039   2.451  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.704  -0.345   1.117  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   19
CONECT    3    4   30
CONECT    4    5   15   31
CONECT    5    6
CONECT    6    7   12   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11   12   15
CONECT   11   37   38   39
CONECT   12   13   14
CONECT   13   14   40   41
CONECT   15   16   18
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   45   46
CONECT   19   20   47
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   48   49
CONECT   24   25   26   50
CONECT   25   51   52   53
CONECT   26   54   55   56
END

HMDB0037062
     RDKit          3D
Sporotrichiol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6697   -2.7988    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -1.9076    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.3617   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.5078   -0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4959   -1.5768    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.7234    1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5707   -0.8616    0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7895   -2.1631   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.0176   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.7484   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.1086   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.7135    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    1.6812    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    1.6074    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.0743   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720    0.0675   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.3193   -2.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3858    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.5148    0.5559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7670    0.0121   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3543    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.1834    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.9143   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    1.1766    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.7456   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.0968    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.8670    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.5873   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -2.6568    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -3.4240   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -1.9047   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -0.9592    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.3937    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -2.7481    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.5107   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.8299   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4690   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    2.8761   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.0386   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    2.4906    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.2981    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.5304   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.1291   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.0981   -3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.4195    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3948    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.5577    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.1673   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    1.8419   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    1.9187    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.9319   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    2.4054    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.3177   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.9138    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -0.0386    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.3449    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  1
  7 33  1  1
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  1
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12,13-Epoxy-9-trichothecene-3,8,15-triol 8-(3-methylbutenoate), 9ci	HMDB
(2'r,4's,7'r,9'r,10'r)-10'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₃₀O₆

Average Molecular Weight

366.4486

Monoisotopic Molecular Weight

366.204238692

IUPAC Name

(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

Traditional Name

(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

CAS Registry Number

101401-89-2

SMILES

[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C

InChI Identifier

InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,14+,15-,17-,18?,19-,20?/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037062)

Source

Endogenous

Endogenous (HMDB: HMDB0037062)

Animal

Animal (HMDB: HMDB0037062)

Exogenous

Food

Food (HMDB: HMDB0037062)

Exogenous (HMDB: HMDB0037062)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037062)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037062)

Lipid metabolism pathway (HMDB: HMDB0037062)

Cellular process

Cell signaling (HMDB: HMDB0037062)

Biochemical process

Lipid transport (HMDB: HMDB0037062)

Role

Biological role

Energy source (HMDB: HMDB0037062)

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	0.91 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.06	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.03	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	5	ChemAxon
Refractivity	94.03 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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]+	185.316	31661259
DarkChem	[M-H]-	178.156	31661259
DeepCCS	[M-2H]-	222.657	30932474
DeepCCS	[M+Na]+	197.715	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sporotrichiol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C	3502.4	Standard polar	33892256
Sporotrichiol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C	2564.5	Standard non polar	33892256
Sporotrichiol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C	2643.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sporotrichiol,1TMS,isomer #1	CC1=C[C@H]2O[C@@H]3[C@H](O)CC(C)(C34CO4)[C@@]2(CO[Si](C)(C)C)C[C@@H]1OC(=O)CC(C)C	2579.2	Semi standard non polar	33892256
Sporotrichiol,1TMS,isomer #2	CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)CC(C)(C34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	2587.8	Semi standard non polar	33892256
Sporotrichiol,2TMS,isomer #1	CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)CC(C)(C34CO4)[C@@]2(CO[Si](C)(C)C)C[C@@H]1OC(=O)CC(C)C	2602.7	Semi standard non polar	33892256
Sporotrichiol,1TBDMS,isomer #1	CC1=C[C@H]2O[C@@H]3[C@H](O)CC(C)(C34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(=O)CC(C)C	2827.2	Semi standard non polar	33892256
Sporotrichiol,1TBDMS,isomer #2	CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	2826.4	Semi standard non polar	33892256
Sporotrichiol,2TBDMS,isomer #1	CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(=O)CC(C)C	3075.7	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 - Sporotrichiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-6497000000-1ddedc1b057e77bd4575	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporotrichiol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4j-9233500000-7b669322a885bca62cbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporotrichiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporotrichiol 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 - Sporotrichiol 10V, Positive-QTOF	splash10-014j-3049000000-8a88aac36a874cbc59e9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 20V, Positive-QTOF	splash10-00kg-9263000000-fcbe256f7aca0cc33545	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 40V, Positive-QTOF	splash10-05mo-9150000000-489378a452ddb02fbf10	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 10V, Negative-QTOF	splash10-014i-1139000000-530a7c08b133d87b1265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 20V, Negative-QTOF	splash10-0gx0-3497000000-debd9c54ef1e2150dfd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 40V, Negative-QTOF	splash10-052f-4910000000-c80fc018ec2b0a5c2b91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 10V, Negative-QTOF	splash10-014i-0119000000-1d0db51fdb87d5161175	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 20V, Negative-QTOF	splash10-001i-9281000000-2df46ae6e3fdc97824b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 40V, Negative-QTOF	splash10-00lu-9300000000-f8b9e491cd318b6c72fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 10V, Positive-QTOF	splash10-014i-0096000000-ae594018af1101c21e4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 20V, Positive-QTOF	splash10-014j-5192000000-9351d59508410d5fdc25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sporotrichiol 40V, Positive-QTOF	splash10-0aou-9110000000-26bed465f1f5c380dbe4	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

FDB016045

KNApSAcK ID

C00012650

Chemspider ID

26503953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752137

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 Sporotrichiol (HMDB0037062)

MOL for HMDB0037062 (Sporotrichiol)

3D MOL for HMDB0037062 (Sporotrichiol)

3D SDF for HMDB0037062 (Sporotrichiol)

3D-SDF for HMDB0037062 (Sporotrichiol)

PDB for HMDB0037062 (Sporotrichiol)

3D PDB for HMDB0037062 (Sporotrichiol)

SMILES for HMDB0037062 (Sporotrichiol)

INCHI for HMDB0037062 (Sporotrichiol)

Structure for HMDB0037062 (Sporotrichiol)

3D Structure for HMDB0037062 (Sporotrichiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra