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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:10:57 UTC

Update Date

2021-09-26 23:10:25 UTC

HMDB ID

HMDB0255530

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neosolaniol

Description

Neosolaniol 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 Neosolaniol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Neosolaniol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neosolaniol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241212312D          

 27 30  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0255530
     RDKit          3D
Neosolaniol
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0127    4.9839   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    3.8768   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.1215    0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    2.5839   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.5988    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.2277    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.1257   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.0157   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.3290   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.2276   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -3.5666   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -2.0546    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.7095    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.8227    2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.5854    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -1.5583    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.8685    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.0146    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.7877   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -1.4180   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.2067   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -2.2387   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.3426    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.2485   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.7124    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.4164    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9277    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.9495   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    5.9627   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    4.9091   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.8553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.5323    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.7969   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.5865   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.3249   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.9348   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -3.4832   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -3.7794   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -4.3461   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.9064    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.2911    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.6018    3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.4557    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -3.2923    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.7348   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -1.3012   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -0.1914   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -1.9969   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.3136   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.9119   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    2.2798   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    2.0340    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    1.1705    3.0288 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 13  6  1  0
 25 15  1  0
 23  6  1  0
 27 25  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
M  END

  Mrv0541 02241212312D          

 27 30  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255530

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3

> <INCHI_KEY>
TVZHDVCTOCZDNE-UHFFFAOYSA-N

> <FORMULA>
C19H26O8

> <MOLECULAR_WEIGHT>
382.4049

> <EXACT_MASS>
382.162767808

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30237639722675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.8538114616666654

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.598802152116285

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059188090954574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800231608972485

> <JCHEM_POLAR_SURFACE_AREA>
114.82000000000002

> <JCHEM_REFRACTIVITY>
90.6152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255530
     RDKit          3D
Neosolaniol
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0127    4.9839   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    3.8768   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.1215    0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    2.5839   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.5988    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.2277    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.1257   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.0157   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.3290   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.2276   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -3.5666   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -2.0546    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.7095    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.8227    2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.5854    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -1.5583    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.8685    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.0146    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.7877   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -1.4180   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.2067   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -2.2387   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.3426    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.2485   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.7124    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.4164    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9277    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.9495   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    5.9627   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    4.9091   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.8553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.5323    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.7969   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.5865   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.3249   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.9348   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -3.4832   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -3.7794   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -4.3461   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.9064    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.2911    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.6018    3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.4557    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -3.2923    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.7348   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -1.3012   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -0.1914   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -1.9969   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.3136   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.9119   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    2.2798   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    2.0340    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    1.1705    3.0288 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 13  6  1  0
 25 15  1  0
 23  6  1  0
 27 25  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.379  -5.914   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.766  -5.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.576   0.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.123   3.319   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.627   4.238   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6    9   23                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   13   22                                             
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13   15                                                       
CONECT   15   14   13                                                       
CONECT   16   12    4                                                       
CONECT   17   11                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    9                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0255530
HETATM    1  C1  UNL     1      -1.013   4.984  -0.893  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.450   3.877  -0.033  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.285   4.121   0.898  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.976   2.584  -0.212  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.445   1.599   0.649  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.871   0.228   0.374  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.272  -0.126  -1.042  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.491  -1.016  -1.106  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.623  -0.329  -0.693  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.273  -2.228  -0.269  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.667  -3.567  -0.812  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.740  -2.055   0.914  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.364  -0.710   1.413  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.594  -0.823   2.537  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.733  -0.585   2.457  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.515  -1.558   1.582  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.164  -2.868   1.747  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.295  -1.015   0.187  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.576  -0.788  -0.386  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.012  -1.418  -1.519  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.338  -1.207  -2.143  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.232  -2.239  -2.076  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.645   0.343   0.346  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.118   1.249  -0.730  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.090   0.712   1.725  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.241   1.416   2.087  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.905   1.928   2.295  1.00  0.00           O  
HETATM   28  H1  UNL     1      -1.652   4.949  -1.820  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.206   5.963  -0.407  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.062   4.909  -1.142  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.351   1.855   1.724  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.561   1.532   0.478  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.539   0.797  -1.627  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.434  -0.586  -1.609  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.621  -1.325  -2.140  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.142  -0.935  -0.107  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.837  -3.483  -1.898  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.676  -3.779  -0.355  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.936  -4.346  -0.560  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.569  -2.906   1.546  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.350  -0.291   1.798  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.173  -0.602   3.452  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.584  -1.456   1.895  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.107  -3.292   0.848  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.699  -1.735  -0.362  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.217  -1.301  -3.243  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.688  -0.191  -1.848  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.033  -1.997  -1.766  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.433   1.314  -1.599  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.104   0.912  -1.158  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.342   2.280  -0.327  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.833   2.034   1.400  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.796   1.171   3.029  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7   13   23
CONECT    7    8   33   34
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   12   12
CONECT   11   37   38   39
CONECT   12   13   40
CONECT   13   14   41
CONECT   14   15
CONECT   15   16   25   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   23   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
CONECT   23   24   25
CONECT   24   49   50   51
CONECT   25   26   27
CONECT   26   27   52   53
END

HMDB0255530
     RDKit          3D
Neosolaniol
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0127    4.9839   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    3.8768   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.1215    0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    2.5839   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.5988    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.2277    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.1257   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.0157   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.3290   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.2276   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -3.5666   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -2.0546    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.7095    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.8227    2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.5854    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -1.5583    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.8685    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.0146    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.7877   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -1.4180   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.2067   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -2.2387   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.3426    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.2485   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.7124    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.4164    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9277    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.9495   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    5.9627   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    4.9091   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.8553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.5323    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.7969   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.5865   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.3249   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.9348   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -3.4832   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -3.7794   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -4.3461   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.9064    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.2911    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.6018    3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.4557    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -3.2923    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.7348   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -1.3012   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -0.1914   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -1.9969   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.3136   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.9119   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    2.2798   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    2.0340    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    1.1705    3.0288 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 13  6  1  0
 25 15  1  0
 23  6  1  0
 27 25  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3 alpha Hydroxy-4 beta,8 alpha,15-triacetoxy-12,13-epoxytrichothec-9-ene	HMDB

Chemical Formula

C₁₉H₂₆O₈

Average Molecular Weight

382.4049

Monoisotopic Molecular Weight

382.162767808

IUPAC Name

11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

Traditional Name

11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

InChI Identifier

InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3

InChI Key

TVZHDVCTOCZDNE-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

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
logP	0.41	ALOGPS
logP	-0.85	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.62 m³·mol⁻¹	ChemAxon
Polarizability	38.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	212.342	30932474
DeepCCS	[M+Na]+	187.591	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neosolaniol,1TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	2615.1	Semi standard non polar	33892256
Neosolaniol,1TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	2607.2	Standard non polar	33892256
Neosolaniol,1TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	3410.4	Standard polar	33892256
Neosolaniol,1TMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2644.6	Semi standard non polar	33892256
Neosolaniol,1TMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2636.0	Standard non polar	33892256
Neosolaniol,1TMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	3395.2	Standard polar	33892256
Neosolaniol,2TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2623.7	Semi standard non polar	33892256
Neosolaniol,2TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2628.0	Standard non polar	33892256
Neosolaniol,2TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	3290.1	Standard polar	33892256
Neosolaniol,1TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	2836.4	Semi standard non polar	33892256
Neosolaniol,1TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	2858.7	Standard non polar	33892256
Neosolaniol,1TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	3544.2	Standard polar	33892256
Neosolaniol,1TBDMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	2894.8	Semi standard non polar	33892256
Neosolaniol,1TBDMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	2892.8	Standard non polar	33892256
Neosolaniol,1TBDMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	3545.6	Standard polar	33892256
Neosolaniol,2TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	3091.2	Semi standard non polar	33892256
Neosolaniol,2TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	3085.4	Standard non polar	33892256
Neosolaniol,2TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	3518.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neosolaniol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-3259000000-936fcdf0490fee2556ea	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosolaniol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosolaniol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosolaniol 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 - Neosolaniol 10V, Positive-QTOF	splash10-00yl-0009000000-8b4a0d5da655ab715f2b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosolaniol 20V, Positive-QTOF	splash10-05fr-0329000000-d7b56f2287555d16baa8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosolaniol 40V, Positive-QTOF	splash10-08pl-3297000000-b69f075a58bbe5d35ae0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosolaniol 10V, Negative-QTOF	splash10-001i-2009000000-8a30411011ca546e112c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosolaniol 20V, Negative-QTOF	splash10-0ac3-6309000000-552c3a4bf60b91101a14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosolaniol 40V, Negative-QTOF	splash10-0a4i-6900000000-c6cf9584ab714e42d97a	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

377526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426719

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Neosolaniol (HMDB0255530)

MOL for HMDB0255530 (Neosolaniol)

3D MOL for HMDB0255530 (Neosolaniol)

3D SDF for HMDB0255530 (Neosolaniol)

3D-SDF for HMDB0255530 (Neosolaniol)

PDB for HMDB0255530 (Neosolaniol)

3D PDB for HMDB0255530 (Neosolaniol)

SMILES for HMDB0255530 (Neosolaniol)

INCHI for HMDB0255530 (Neosolaniol)

Structure for HMDB0255530 (Neosolaniol)

3D Structure for HMDB0255530 (Neosolaniol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra