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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:54:31 UTC

Update Date

2021-09-26 23:01:06 UTC

HMDB ID

HMDB0249943

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile

Description

(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Based on a literature review a small amount of articles have been published on (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4bs,8ar,10as)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 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

  Mrv1652309112108542D          

 25 27  0  0  0  0            999 V2000
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 13 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  3  0  0  0  0
  2 25  1  0  0  0  0
M  END

HMDB0249943
     RDKit          3D
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-oc...
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9722   -2.8162   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.8351   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.6212    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.6947    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.1366   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.0628   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2052   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.2495   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    2.0578   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.3802   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.5334   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    0.8015   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3038   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.0010   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.8452   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.6250   -2.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.2688   -3.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.0172   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -2.0504    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    0.1381    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.1886    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -0.2582    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.5267    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -0.5906    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.6549    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6880   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5063    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.2571   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    2.8899   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.7252   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    2.5422   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1079   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.7681    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    2.1242    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.3143   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.4693    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.1843    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.2589    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.4840    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.5642    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.4201    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.1590    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.6096    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  3  1  0
 23 12  1  0
 25  3  1  0
  1 26  1  0
  4 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

  Mrv1652309112108542D          

 25 27  0  0  0  0            999 V2000
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 13 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  3  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC3(C=C(C#N)C(=O)C=C3C2(C)C=C(C#N)C1=O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3

> <INCHI_KEY>
ISZIRXMFUSQQOS-UHFFFAOYSA-N

> <FORMULA>
C21H18N2O2

> <MOLECULAR_WEIGHT>
330.387

> <EXACT_MASS>
330.136827828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89967741931498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.2179143886666663

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.608318743859243

> <JCHEM_POLAR_SURFACE_AREA>
81.72

> <JCHEM_REFRACTIVITY>
96.0916

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249943
     RDKit          3D
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-oc...
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9722   -2.8162   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.8351   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.6212    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.6947    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.1366   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.0628   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2052   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.2495   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    2.0578   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.3802   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.5334   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    0.8015   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3038   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.0010   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.8452   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.6250   -2.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.2688   -3.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.0172   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -2.0504    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    0.1381    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.1886    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -0.2582    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.5267    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -0.5906    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.6549    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6880   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5063    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.2571   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    2.8899   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.7252   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    2.5422   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1079   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.7681    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    2.1242    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.3143   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.4693    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.1843    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.2589    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.4840    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.5642    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.4201    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.1590    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.6096    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  3  1  0
 23 12  1  0
 25  3  1  0
  1 26  1  0
  4 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

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       3.118   0.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.795  -4.207   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.025  -5.541   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.035  -1.540   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.575  -1.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.725   2.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.832   1.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   25                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12    3   14   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   13                                                            
CONECT   21    8   22                                                       
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249943
HETATM    1  C1  UNL     1       0.972  -2.816  -1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.326  -1.835  -0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.795  -0.621   0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.249  -0.695   0.296  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.092   0.137  -0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.512  -0.063  -0.170  1.00  0.00           C  
HETATM    7  N1  UNL     1       6.659  -0.205  -0.084  1.00  0.00           N  
HETATM    8  C7  UNL     1       3.552   1.249  -1.027  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.320   2.058  -1.597  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.086   1.380  -1.067  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.282   0.533  -0.479  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.203   0.802  -0.518  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.332   2.304  -0.812  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.721   0.001  -1.646  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.726  -0.845  -1.549  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.226  -1.625  -2.661  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.617  -2.269  -3.550  1.00  0.00           N  
HETATM   18  C15 UNL     1      -2.379  -1.017  -0.253  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.957  -2.050   0.095  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.327   0.138   0.677  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.222   1.189   0.148  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.773  -0.258   2.072  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.858   0.527   0.802  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.274  -0.591   1.622  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.229  -0.655   1.664  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.651  -3.688  -1.577  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.761  -1.506   0.860  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.757   2.257  -1.649  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.469   2.890  -0.271  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.273   2.725  -0.371  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.222   2.542  -1.872  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.256   0.108  -2.613  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.274   0.768   0.247  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.277   2.124   0.740  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.095   1.314  -0.930  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.425   0.469   2.831  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.899  -0.184   2.093  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.431  -1.259   2.363  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.797   1.484   1.399  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.710  -1.564   1.318  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.602  -0.420   2.676  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.654   0.159   2.269  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.513  -1.610   2.113  1.00  0.00           H  
CONECT    1    2    2    2   26
CONECT    2    3
CONECT    3    4   11   25
CONECT    4    5    5   27
CONECT    5    6    8
CONECT    6    7    7    7
CONECT    8    9    9   10
CONECT   10   11   11   28
CONECT   11   12
CONECT   12   13   14   23
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   16   18
CONECT   16   17   17   17
CONECT   18   19   19   20
CONECT   20   21   22   23
CONECT   21   33   34   35
CONECT   22   36   37   38
CONECT   23   24   39
CONECT   24   25   40   41
CONECT   25   42   43
END

HMDB0249943
     RDKit          3D
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-oc...
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9722   -2.8162   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.8351   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.6212    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.6947    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.1366   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.0628   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2052   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.2495   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    2.0578   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.3802   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.5334   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    0.8015   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3038   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.0010   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.8452   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.6250   -2.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.2688   -3.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.0172   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -2.0504    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    0.1381    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.1886    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -0.2582    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.5267    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -0.5906    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.6549    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6880   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5063    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.2571   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    2.8899   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.7252   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    2.5422   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1079   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.7681    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    2.1242    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.3143   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.4693    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.1843    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.2589    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.4840    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.5642    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.4201    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.1590    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.6096    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  3  1  0
 23 12  1  0
 25  3  1  0
  1 26  1  0
  4 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈N₂O₂

Average Molecular Weight

330.387

Monoisotopic Molecular Weight

330.136827828

IUPAC Name

10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile

Traditional Name

10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC3(C=C(C#N)C(=O)C=C3C2(C)C=C(C#N)C1=O)C#C

InChI Identifier

InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3

InChI Key

ISZIRXMFUSQQOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Cyclohexenone
Ketone
Cyclic ketone
Carbonitrile
Nitrile
Acetylide
Cyanide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.35	ALOGPS
logP	3.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.09 m³·mol⁻¹	ChemAxon
Polarizability	34.9 Å³	ChemAxon
Number of Rings	3	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]+	181.797	30932474
DeepCCS	[M-H]-	179.403	30932474
DeepCCS	[M-2H]-	213.73	30932474
DeepCCS	[M+Na]+	189.26	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile	CC1(C)C2CCC3(C=C(C#N)C(=O)C=C3C2(C)C=C(C#N)C1=O)C#C	3836.4	Standard polar	33892256
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile	CC1(C)C2CCC3(C=C(C#N)C(=O)C=C3C2(C)C=C(C#N)C1=O)C#C	2672.0	Standard non polar	33892256
(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile	CC1(C)C2CCC3(C=C(C#N)C(=O)C=C3C2(C)C=C(C#N)C1=O)C#C	2679.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-0393000000-bddf0d93cd8bd1eba3c6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 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 - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 10V, Positive-QTOF	splash10-001i-0009000000-079a8a459a8b314e4cda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 20V, Positive-QTOF	splash10-1159-0098000000-400cb22557f312f29166	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 40V, Positive-QTOF	splash10-0a4i-2391000000-eb9ac21de8965f7d1608	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 10V, Negative-QTOF	splash10-004i-0009000000-415db8e4418e6a4f00ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 20V, Negative-QTOF	splash10-004i-0019000000-9bd14bab3d1a102d0852	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 40V, Negative-QTOF	splash10-0ufr-1498000000-7e235d890ea9af7771f5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24962674

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 (4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile (HMDB0249943)

MOL for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

3D MOL for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

3D SDF for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

3D-SDF for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

PDB for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

3D PDB for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

SMILES for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

INCHI for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

Structure for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

3D Structure for HMDB0249943 ((4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra