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Showing metabocard for Prostane (HMDB0256859)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:28:29 UTC
Update Date2021-09-26 23:12:50 UTC
HMDB IDHMDB0256859
Secondary Accession NumbersNone
Metabolite Identification
Common NameProstane
Description1-heptyl-2-octylcyclopentane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Based on a literature review very few articles have been published on 1-heptyl-2-octylcyclopentane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prostane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prostane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256859 (Prostane)


  Mrv1652309112119282D          

 20 20  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -5.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -6.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571   -5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2679   -5.0715    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
  7  8  1  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256859 (Prostane)

HMDB0256859
     RDKit          3D
Prostane
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.3058    3.3391    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.3517    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998    1.0741   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.0014   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.7094   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0645   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.8220    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.9042   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.8594   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -3.5729    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -3.6902    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -3.4991    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.4495   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -1.0557   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.8133   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.6465   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.8967   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    2.3358   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    2.5871   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    4.0378   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6047    2.8960    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645    3.5165    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    4.2940    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    2.2134    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    2.8638   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.6972    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.3905   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    0.3214   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -0.8110   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -1.5275   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3180    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.5278   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.8926    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.1701    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.0967    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -2.5153   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.4986   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.6983   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -3.0026    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -4.6034    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.6704    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -2.8834    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -4.4344   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -3.1851    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.6501   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.3763   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -0.8663    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.9292   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.4443    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.3446   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    0.8237    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    0.2373    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.7158   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.5074    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    3.0408   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    1.8974    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    2.4590   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    4.6553   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    4.2624   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    4.1680    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END
Download

3D SDF for HMDB0256859 (Prostane)


  Mrv1652309112119282D          

 20 20  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -5.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -6.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571   -5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2679   -5.0715    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
  7  8  1  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256859

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1CCCC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3

> <INCHI_KEY>
UKVVPDHLUHAJNZ-UHFFFAOYSA-N

> <FORMULA>
C20H40

> <MOLECULAR_WEIGHT>
280.54

> <EXACT_MASS>
280.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.296215557972005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-heptyl-2-octylcyclopentane

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
8.576274162666666

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
91.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptyl-2-octylcyclopentane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256859 (Prostane)

HMDB0256859
     RDKit          3D
Prostane
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.3058    3.3391    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.3517    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998    1.0741   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.0014   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.7094   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0645   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.8220    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.9042   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.8594   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -3.5729    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -3.6902    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -3.4991    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.4495   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -1.0557   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.8133   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.6465   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.8967   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    2.3358   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    2.5871   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    4.0378   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6047    2.8960    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645    3.5165    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    4.2940    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    2.2134    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    2.8638   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.6972    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.3905   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    0.3214   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -0.8110   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -1.5275   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3180    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.5278   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.8926    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.1701    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.0967    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -2.5153   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.4986   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.6983   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -3.0026    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -4.6034    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.6704    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -2.8834    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -4.4344   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -3.1851    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.6501   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.3763   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -0.8663    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.9292   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.4443    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.3446   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    0.8237    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    0.2373    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.7158   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.5074    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    3.0408   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    1.8974    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    2.4590   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    4.6553   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    4.2624   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    4.1680    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END
Download

PDB for HMDB0256859 (Prostane)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.057  -8.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.277  -9.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.340 -11.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.804 -11.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.949 -10.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.413 -11.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.558 -10.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.022 -10.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.167  -9.467   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END
Download

3D PDB for HMDB0256859 (Prostane)

COMPND    HMDB0256859
HETATM    1  C1  UNL     1      -6.306   3.339   0.952  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.306   2.352   0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.000   1.074  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.321  -0.001  -0.725  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.129  -0.709  -0.254  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.871   0.065  -0.114  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.713  -0.822   0.396  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.471  -1.904  -0.561  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.354  -2.859  -0.278  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.456  -3.573   1.014  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.993  -3.690   1.478  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.829  -3.499   0.253  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.032  -2.450  -0.531  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.422  -1.056  -0.197  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.885  -0.813  -0.528  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.211   0.647  -0.167  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.673   0.897  -0.496  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.992   2.336  -0.139  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.456   2.587  -0.468  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.730   4.038  -0.096  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.605   2.896   1.907  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.165   3.516   0.305  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.762   4.294   1.086  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.535   2.213   1.088  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.890   2.864  -0.574  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.530   0.697   0.928  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.921   1.391  -0.643  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.063   0.321  -1.811  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.112  -0.811  -0.982  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.953  -1.528  -1.050  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.307  -1.318   0.679  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.568   0.528  -1.088  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.983   0.893   0.601  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.104  -1.170   1.391  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.892  -0.097   0.551  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.431  -2.515  -0.620  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.334  -1.499  -1.570  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.548  -3.698  -1.071  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.972  -3.003   1.815  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.848  -4.603   0.918  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.221  -4.670   1.909  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.246  -2.883   2.207  1.00  0.00           H  
HETATM   43  H23 UNL     1       1.882  -4.434  -0.340  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.817  -3.185   0.550  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.352  -2.650  -1.610  1.00  0.00           H  
HETATM   46  H26 UNL     1       0.874  -0.376  -0.885  1.00  0.00           H  
HETATM   47  H27 UNL     1       1.297  -0.866   0.865  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.102  -0.929  -1.609  1.00  0.00           H  
HETATM   49  H29 UNL     1       3.587  -1.444   0.023  1.00  0.00           H  
HETATM   50  H30 UNL     1       2.553   1.345  -0.723  1.00  0.00           H  
HETATM   51  H31 UNL     1       3.019   0.824   0.907  1.00  0.00           H  
HETATM   52  H32 UNL     1       5.297   0.237   0.112  1.00  0.00           H  
HETATM   53  H33 UNL     1       4.809   0.716  -1.579  1.00  0.00           H  
HETATM   54  H34 UNL     1       4.833   2.507   0.938  1.00  0.00           H  
HETATM   55  H35 UNL     1       4.409   3.041  -0.772  1.00  0.00           H  
HETATM   56  H36 UNL     1       7.121   1.897   0.090  1.00  0.00           H  
HETATM   57  H37 UNL     1       6.574   2.459  -1.571  1.00  0.00           H  
HETATM   58  H38 UNL     1       6.102   4.655  -0.772  1.00  0.00           H  
HETATM   59  H39 UNL     1       7.795   4.262  -0.141  1.00  0.00           H  
HETATM   60  H40 UNL     1       6.337   4.168   0.933  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   13   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   58   59   60
END
Download

SMILES for HMDB0256859 (Prostane)

CCCCCCCCC1CCCC1CCCCCCC
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INCHI for HMDB0256859 (Prostane)

InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H40
Average Molecular Weight280.54
Monoisotopic Molecular Weight280.313001288
IUPAC Name1-heptyl-2-octylcyclopentane
Traditional Name1-heptyl-2-octylcyclopentane
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1CCCC1CCCCCCC
InChI Identifier
InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChI KeyUKVVPDHLUHAJNZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.29ALOGPS
logP8.58ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity91.92 m³·mol⁻¹ChemAxon
Polarizability40.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.43930932474
DeepCCS[M-H]-172.66930932474
DeepCCS[M-2H]-208.23330932474
DeepCCS[M+Na]+183.99130932474
AllCCS[M+H]+184.632859911
AllCCS[M+H-H2O]+181.632859911
AllCCS[M+NH4]+187.332859911
AllCCS[M+Na]+188.132859911
AllCCS[M-H]-184.732859911
AllCCS[M+Na-2H]-186.232859911
AllCCS[M+HCOO]-187.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ProstaneCCCCCCCCC1CCCC1CCCCCCC2060.4Standard polar33892256
ProstaneCCCCCCCCC1CCCC1CCCCCCC1967.4Standard non polar33892256
ProstaneCCCCCCCCC1CCCC1CCCCCCC2000.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prostane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0l41-6790000000-3d5ffd11dbfb7308be3d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prostane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10718224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21961125
PDB IDNot Available
ChEBI ID37615
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]