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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:13:28 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242237

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+-)-Zoapatanol

Description

9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review very few articles have been published on 9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+-)-zoapatanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+-)-Zoapatanol 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

HMDB0260035
     RDKit          3D
Zoapatanol
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.0911    1.0554    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.6092    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.5120    2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    1.3136    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4119   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.7640    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -0.8325    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.8601   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -2.4109   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.3509   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.7234   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.6836   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.1048   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -2.2946    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.7998   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.3929   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.0156   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.5776   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909    0.8811   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    1.6483   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.8390   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.3514    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.0790    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.2707    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0532    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.2899    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    1.5129   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    1.9952    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    3.4284    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7883    3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.7252    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.0144   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.1165   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.6606   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -3.4837   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -2.3227   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.7829   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.6512   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.2369   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.2870   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.1594   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -2.6006   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.0572    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.9455    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -2.9040   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.9243    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.0840   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.3474   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.5927   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -0.1633   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    1.0196    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.1578   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    2.9184   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.7264   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.7559    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.9048    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.2871    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.0377    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END


  Mrv1533004251514492D          

 24 24  0  0  0  0            999 V2000
    0.6610   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242237

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC1(C)OCC(CCC1O)=CCO)C(=O)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3

> <INCHI_KEY>
XRDHAXIOHKTIGF-UHFFFAOYSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.744155829795574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.1225881190000004

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.534322352151648

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97918034044417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5276064761496704

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
99.1398

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260035
     RDKit          3D
Zoapatanol
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.0911    1.0554    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.6092    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.5120    2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    1.3136    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4119   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.7640    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -0.8325    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.8601   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -2.4109   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.3509   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.7234   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.6836   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.1048   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -2.2946    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.7998   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.3929   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.0156   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.5776   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909    0.8811   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    1.6483   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.8390   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.3514    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.0790    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.2707    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0532    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.2899    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    1.5129   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    1.9952    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    3.4284    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7883    3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.7252    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.0144   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.1165   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.6606   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -3.4837   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -2.3227   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.7829   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.6512   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.2369   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.2870   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.1594   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -2.6006   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.0572    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.9455    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -2.9040   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.9243    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.0840   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.3474   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.5927   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -0.1633   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    1.0196    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.1578   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    2.9184   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.7264   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.7559    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.9048    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.2871    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.0377    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.234  -2.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.234  -1.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.100  -0.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.434  -1.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.767  -0.588   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.101  -1.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.555   0.114   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.053  -2.487   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.283  -4.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.617  -4.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.502  -6.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.114  -6.983   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.999  -8.519   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.050  -4.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.504  -2.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.637  -1.473   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.407  -0.139   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.567  -0.588   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.567   0.952   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.901  -1.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.235  -0.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.569  -1.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.902  -0.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.569  -2.898   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   16                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    6   17                                                  
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0260036
HETATM    1  C1  UNL     1       5.796   1.776   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.443   0.437   0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.797   0.301   0.690  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.787  -0.600  -0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.425  -0.522  -0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.516  -1.379  -0.143  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.912  -2.007   0.813  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.050  -1.512  -0.498  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.421  -2.456   0.498  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.420  -0.167  -0.572  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.001  -0.038  -0.954  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.044  -0.677  -0.129  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.459  -0.365  -0.663  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.517  -0.913  -2.108  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.687   0.969  -0.797  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.765   1.682   0.389  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.039   1.275   1.011  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.116   1.887   0.630  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.193   2.959  -0.375  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.034   2.548  -1.432  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.212   0.194   2.041  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.459  -1.063   1.568  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.455  -1.172   0.091  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.758  -1.001  -0.370  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.496   2.574   0.404  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.912   1.728   0.748  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.456   2.053  -0.936  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.010  -0.740   1.047  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.562   0.510  -0.107  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.978   0.986   1.551  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.256  -1.575  -0.317  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.083   0.542  -0.835  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.503  -0.828  -1.997  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.023  -1.998  -1.490  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.269  -3.035   1.002  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.863  -1.917   1.262  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.833  -3.223  -0.011  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.497   0.262   0.487  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.082   0.520  -1.199  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.202   1.089  -0.995  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.062  -0.315  -2.042  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.922  -0.363   0.916  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.941  -1.801  -0.144  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.150  -1.946  -2.145  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.046  -0.221  -2.810  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.603  -0.948  -2.346  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.626   2.769   0.267  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.945   1.386   1.099  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.085   1.603   1.081  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.575   3.903   0.072  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.205   3.086  -0.854  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.103   1.568  -1.470  1.00  0.00           H  
HETATM   53  H29 UNL     1      -5.261  -0.101   2.148  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.830   0.478   3.024  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.464  -1.024   2.047  1.00  0.00           H  
HETATM   56  H32 UNL     1      -3.978  -1.926   2.015  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.218  -2.255  -0.147  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.435  -0.997   0.323  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   10   34
CONECT    9   35   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   15   23
CONECT   14   44   45   46
CONECT   15   16
CONECT   16   17   47   48
CONECT   17   18   18   21
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   57
CONECT   24   58
END

HMDB0260035
     RDKit          3D
Zoapatanol
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.0911    1.0554    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.6092    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.5120    2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    1.3136    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4119   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.7640    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -0.8325    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.8601   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -2.4109   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.3509   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.7234   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.6836   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.1048   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -2.2946    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.7998   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.3929   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.0156   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.5776   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909    0.8811   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    1.6483   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.8390   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.3514    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.0790    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.2707    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0532    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.2899    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    1.5129   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    1.9952    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    3.4284    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.7883    3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.7252    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.0144   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.1165   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.6606   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -3.4837   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -2.3227   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.7829   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.6512   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.2369   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.2870   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.1594   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -2.6006   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.0572    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.9455    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -2.9040   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.9243    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.0840   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.3474   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.5927   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -0.1633   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    1.0196    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.1578   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    2.9184   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.7264   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.7559    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.9048    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.2871    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.0377    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₄

Average Molecular Weight

338.488

Monoisotopic Molecular Weight

338.245709575

IUPAC Name

9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one

Traditional Name

9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one

CAS Registry Number

Not Available

SMILES

CC(CCCC1(C)OCC(CCC1O)=CCO)C(=O)CC=C(C)C

InChI Identifier

InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3

InChI Key

XRDHAXIOHKTIGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Oxepane
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.88	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.14 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	183.107	30932474
DeepCCS	[M-H]-	180.749	30932474
DeepCCS	[M-2H]-	213.803	30932474
DeepCCS	[M+Na]+	189.276	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+-)-Zoapatanol,1TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2676.6	Semi standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2463.8	Standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	3111.6	Standard polar	33892256
(+-)-Zoapatanol,1TMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2705.8	Semi standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2529.9	Standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	3156.0	Standard polar	33892256
(+-)-Zoapatanol,1TMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	2681.6	Semi standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	2607.9	Standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	3328.7	Standard polar	33892256
(+-)-Zoapatanol,1TMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	2714.4	Semi standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	2610.3	Standard non polar	33892256
(+-)-Zoapatanol,1TMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	3355.0	Standard polar	33892256
(+-)-Zoapatanol,2TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2714.7	Semi standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2536.3	Standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2870.5	Standard polar	33892256
(+-)-Zoapatanol,2TMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2714.3	Semi standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2621.6	Standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	3059.6	Standard polar	33892256
(+-)-Zoapatanol,2TMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2726.6	Semi standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	2606.5	Standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C	3086.4	Standard polar	33892256
(+-)-Zoapatanol,2TMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2740.1	Semi standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2682.1	Standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	3124.4	Standard polar	33892256
(+-)-Zoapatanol,2TMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2763.6	Semi standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	2684.6	Standard non polar	33892256
(+-)-Zoapatanol,2TMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O	3147.0	Standard polar	33892256
(+-)-Zoapatanol,3TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2732.7	Semi standard non polar	33892256
(+-)-Zoapatanol,3TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2629.6	Standard non polar	33892256
(+-)-Zoapatanol,3TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2795.2	Standard polar	33892256
(+-)-Zoapatanol,3TMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2741.4	Semi standard non polar	33892256
(+-)-Zoapatanol,3TMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2622.3	Standard non polar	33892256
(+-)-Zoapatanol,3TMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C)CCC1O[Si](C)(C)C	2847.1	Standard polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	2890.0	Semi standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	2690.5	Standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3202.5	Standard polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	2926.1	Semi standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	2732.3	Standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #2	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3248.1	Standard polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	2927.1	Semi standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	2809.0	Standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #3	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O	3400.5	Standard polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	2953.1	Semi standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	2833.9	Standard non polar	33892256
(+-)-Zoapatanol,1TBDMS,isomer #4	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O	3420.7	Standard polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3141.3	Semi standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	2929.4	Standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #1	CC(C)=CCC(=O)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3045.7	Standard polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3180.1	Semi standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3000.6	Standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #2	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3210.7	Standard polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3191.7	Semi standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3027.1	Standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #3	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO)CCC1O[Si](C)(C)C(C)(C)C	3234.4	Standard polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3179.2	Semi standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3068.9	Standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #4	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3286.6	Standard polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3195.7	Semi standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3096.4	Standard non polar	33892256
(+-)-Zoapatanol,2TBDMS,isomer #5	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O	3307.4	Standard polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3428.8	Semi standard non polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3152.3	Standard non polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)=C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3037.8	Standard polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3420.2	Semi standard non polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3191.8	Standard non polar	33892256
(+-)-Zoapatanol,3TBDMS,isomer #2	CC(C)=CC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCC1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3060.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-Zoapatanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-9773000000-324dd1db82706fd88415	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-Zoapatanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-Zoapatanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-Zoapatanol 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 - (+-)-Zoapatanol 10V, Positive-QTOF	splash10-00di-0196000000-a05f467f2a45979e26f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-Zoapatanol 20V, Positive-QTOF	splash10-0lfr-5293000000-b0a17f0c8a3e16be5f68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-Zoapatanol 40V, Positive-QTOF	splash10-00r6-9500000000-eac0f828af1d0cd00ba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-Zoapatanol 10V, Negative-QTOF	splash10-000i-0009000000-442412cff093ce175b1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-Zoapatanol 20V, Negative-QTOF	splash10-0fri-1169000000-e3f26b378d14d84397ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-Zoapatanol 40V, Negative-QTOF	splash10-0k9i-5925000000-04629e0d49a0106921d0	2021-10-12	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

499877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

574933

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 (+-)-Zoapatanol (HMDB0242237)

MOL for HMDB0242237 ((+-)-Zoapatanol)

3D MOL for HMDB0242237 ((+-)-Zoapatanol)

3D SDF for HMDB0242237 ((+-)-Zoapatanol)

3D-SDF for HMDB0242237 ((+-)-Zoapatanol)

PDB for HMDB0242237 ((+-)-Zoapatanol)

3D PDB for HMDB0242237 ((+-)-Zoapatanol)

SMILES for HMDB0242237 ((+-)-Zoapatanol)

INCHI for HMDB0242237 ((+-)-Zoapatanol)

Structure for HMDB0242237 ((+-)-Zoapatanol)

3D Structure for HMDB0242237 ((+-)-Zoapatanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra