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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:51:53 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036698

Secondary Accession Numbers

HMDB36698

Metabolite Identification

Common Name

Ineketone

Description

Ineketone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Ineketone.

Structure

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

HMDB0036698
     RDKit          3D
Ineketone
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.6859   -1.6078   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.4443   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.1941   -1.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0687    1.1775   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.8680   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9304   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -2.0151   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -3.1175   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.8881   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7272    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762   -1.0831    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.4152    0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1733    1.6964    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.1626    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.9633   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -0.2419    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.1656    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.3069   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.0893    0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9240   -0.5367    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.2808    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6774    1.9682    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8857    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -2.0899   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.1097   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.0360   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.8440   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.6308   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    1.8088   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.6518   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.7144   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.8593    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -1.9198    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5644   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6024    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4837    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.7537    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    2.7892   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.2449   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7617   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.2273    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.0311    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.4303    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.1469   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.3216   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715   -1.2470    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4366    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.0430    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.6116    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    2.0312   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5840    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.1734    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.7603    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  3  1  0
 19  6  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

Ineketone
  Mrv1572001071617062D          

 23 25  0  0  1  0            999 V2000
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036698

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
BWRPYSJNBVBIRP-FLFBIERCSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.466274333857456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.0519589766666675

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.679794370482348

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.866300246351376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982101612782304

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.12339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036698
     RDKit          3D
Ineketone
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.6859   -1.6078   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.4443   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.1941   -1.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0687    1.1775   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.8680   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9304   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -2.0151   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -3.1175   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.8881   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7272    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762   -1.0831    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.4152    0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1733    1.6964    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.1626    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.9633   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -0.2419    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.1656    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.3069   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.0893    0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9240   -0.5367    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.2808    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6774    1.9682    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8857    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -2.0899   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.1097   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.0360   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.8440   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.6308   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    1.8088   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.6518   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.7144   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.8593    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -1.9198    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5644   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6024    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4837    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.7537    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    2.7892   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.2449   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7617   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.2273    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.0311    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.4303    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.1469   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.3216   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715   -1.2470    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4366    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.0430    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.6116    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    2.0312   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5840    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.1734    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.7603    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  3  1  0
 19  6  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Ineketone                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.414  -1.183   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.121  -3.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.184  -7.851   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   10   18                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    2    7   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0036698
HETATM    1  C1  UNL     1       4.686  -1.608  -0.816  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.509  -0.444  -1.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.154   0.194  -1.289  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.069   1.177  -2.437  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.145  -0.868  -1.379  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.059  -0.930  -0.625  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.088  -2.015  -0.760  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.487  -3.118  -1.228  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.330  -1.888  -0.380  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.639  -0.727   0.508  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.576  -1.083   1.868  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.736   0.415   0.183  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.173   1.696   0.810  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.411   2.163   0.033  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.106   0.963  -0.622  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.069  -0.242   0.295  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.718   0.166   1.601  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.930  -1.307  -0.335  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.728   0.089   0.422  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.924  -0.537   1.797  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.607   1.281   0.331  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.677   1.968   1.566  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.045   0.886   0.027  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.661  -2.090  -0.870  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.863  -2.110  -0.283  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.331   0.036  -1.902  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.196   1.844  -2.339  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.023   0.631  -3.398  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.975   1.809  -2.397  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.317  -1.652  -2.123  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.895  -1.714  -1.343  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.629  -2.859   0.077  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.067  -1.920   1.998  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.816   0.564  -0.935  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.411   1.602   1.889  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.429   2.484   0.708  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.090   2.754   0.649  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.059   2.789  -0.813  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.176   1.245  -0.722  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.725   0.762  -1.627  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.068   1.227   1.584  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.068  -0.031   2.480  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.655  -0.430   1.801  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.044  -1.147  -1.445  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.579  -2.322  -0.185  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.971  -1.247   0.071  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.980  -0.437   2.123  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.341   0.043   2.570  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.697  -1.612   1.810  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.288   2.031  -0.407  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.390   1.584   2.137  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.404   0.173   0.807  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.727   1.760   0.101  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   23
CONECT    4   27   28   29
CONECT    5    6    6   30
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   31   32
CONECT   10   11   12   16
CONECT   11   33
CONECT   12   13   19   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   18
CONECT   17   41   42   43
CONECT   18   44   45   46
CONECT   19   20   21
CONECT   20   47   48   49
CONECT   21   22   23   50
CONECT   22   51
CONECT   23   52   53
END

HMDB0036698
     RDKit          3D
Ineketone
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.6859   -1.6078   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.4443   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.1941   -1.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0687    1.1775   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.8680   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9304   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -2.0151   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -3.1175   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.8881   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7272    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762   -1.0831    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.4152    0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1733    1.6964    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.1626    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.9633   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -0.2419    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.1656    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.3069   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.0893    0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9240   -0.5367    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.2808    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6774    1.9682    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8857    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -2.0899   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.1097   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.0360   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.8440   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.6308   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    1.8088   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.6518   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.7144   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.8593    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -1.9198    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5644   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.6024    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4837    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.7537    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    2.7892   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.2449   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7617   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.2273    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.0311    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.4303    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -1.1469   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.3216   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715   -1.2470    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4366    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.0430    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.6116    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    2.0312   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5840    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.1734    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.7603    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  3  1  0
 19  6  1  0
 16 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.457

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

Traditional Name

(4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one

CAS Registry Number

62574-18-9

SMILES

CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O

InChI Identifier

InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1

InChI Key

BWRPYSJNBVBIRP-FLFBIERCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Hydrophenanthrene
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:5920 )
Diterpenoids (C20) (C09110 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036698)

Source

Endogenous

Endogenous (HMDB: HMDB0036698)

Plant

Poaceae (HMDB: HMDB0036698)

Exogenous

Food

Food (HMDB: HMDB0036698)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0036698)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036698)

Role

Biological role

Energy source (HMDB: HMDB0036698)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036698)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 209 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.73 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.12 m³·mol⁻¹	ChemAxon
Polarizability	36.47 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
DarkChem	[M+H]+	175.985	31661259
DarkChem	[M-H]-	172.715	31661259
DeepCCS	[M-2H]-	211.785	30932474
DeepCCS	[M+Na]+	186.648	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	181.9	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.62 minutes	32390414
Predicted by Siyang on May 30, 2022	15.0529 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2770.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	689.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	725.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1239.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1511.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	353.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ineketone	CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O	3136.4	Standard polar	33892256
Ineketone	CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O	2293.8	Standard non polar	33892256
Ineketone	CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O	2574.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ineketone,1TMS,isomer #1	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1	2467.8	Semi standard non polar	33892256
Ineketone,1TMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2498.5	Semi standard non polar	33892256
Ineketone,1TMS,isomer #3	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2475.9	Semi standard non polar	33892256
Ineketone,2TMS,isomer #1	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1	2430.9	Semi standard non polar	33892256
Ineketone,2TMS,isomer #2	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1	2398.0	Semi standard non polar	33892256
Ineketone,2TMS,isomer #3	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2453.6	Semi standard non polar	33892256
Ineketone,3TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1	2426.9	Semi standard non polar	33892256
Ineketone,3TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1	2447.3	Standard non polar	33892256
Ineketone,1TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1	2696.5	Semi standard non polar	33892256
Ineketone,1TBDMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2727.3	Semi standard non polar	33892256
Ineketone,1TBDMS,isomer #3	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2699.4	Semi standard non polar	33892256
Ineketone,2TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1	2856.1	Semi standard non polar	33892256
Ineketone,2TBDMS,isomer #2	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1	2861.3	Semi standard non polar	33892256
Ineketone,2TBDMS,isomer #3	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1	2883.5	Semi standard non polar	33892256
Ineketone,3TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1	3070.3	Semi standard non polar	33892256
Ineketone,3TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1	2990.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ineketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3952000000-1006c8160c7d1d88e8e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ineketone GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9364800000-95c86c4d4dc84d5e8124	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ineketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ineketone 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 - Ineketone 10V, Positive-QTOF	splash10-0udi-1049000000-1f3dd474df9e00d86e53	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 20V, Positive-QTOF	splash10-0zgi-5294000000-d77017f76bd283feb5c0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 40V, Positive-QTOF	splash10-0udi-9110000000-777b777361fed534588c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 10V, Negative-QTOF	splash10-014i-0049000000-7ee7ff27af6e97ee7acd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 20V, Negative-QTOF	splash10-014j-0198000000-1d69c16723e9f4f5293d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 40V, Negative-QTOF	splash10-0udu-3961000000-828538c54fd4777d3046	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 10V, Positive-QTOF	splash10-0gdi-0098000000-c9534cd07c869ed5551f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 20V, Positive-QTOF	splash10-0g29-1092000000-df93db4c89f65ae3b96b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 40V, Positive-QTOF	splash10-00dl-4910000000-b8bd41cc1f5460a4005f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 20V, Negative-QTOF	splash10-014i-0029000000-1e6be1d5d3a924f57563	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ineketone 40V, Negative-QTOF	splash10-014i-0119000000-33ef195e0209bc1289ba	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5088400

PDB ID

Not Available

ChEBI ID

5920

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ineketone (HMDB0036698)

MOL for HMDB0036698 (Ineketone)

3D MOL for HMDB0036698 (Ineketone)

3D SDF for HMDB0036698 (Ineketone)

3D-SDF for HMDB0036698 (Ineketone)

PDB for HMDB0036698 (Ineketone)

3D PDB for HMDB0036698 (Ineketone)

SMILES for HMDB0036698 (Ineketone)

INCHI for HMDB0036698 (Ineketone)

Structure for HMDB0036698 (Ineketone)

3D Structure for HMDB0036698 (Ineketone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra