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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:19:24 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040746

Secondary Accession Numbers

HMDB40746

Metabolite Identification

Common Name

12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al

Description

12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al.

Structure

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

HMDB0040746
     RDKit          3D
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.2727    0.1138    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    0.0483   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.4586   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.2369   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.7153    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.5897    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.4659    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.4146   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    1.2784   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2422   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.6412    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.3814    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.6708   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.8066   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.4914    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.7094   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.7082   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.9336    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -2.1950    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.6078    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -1.8776    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.5976    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.1899    2.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8443    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.4684    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8450    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.6249   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.0406   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.7340   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.5198   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.5623    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2547   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.2341   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.6143    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    2.1314    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.8725    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.6658   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.5509   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    2.1958   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    2.5673    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    0.4234   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.3953    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    0.1811   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.7650   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -1.6110   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -2.6210   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.5223    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.4290   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -2.5830    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  4  1  0
 20 11  1  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
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 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

  Mrv0541 05061312052D          

 23 25  0  0  0  0            999 V2000
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040746

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3

> <INCHI_KEY>
WWTJTTLCNJCBCJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.906195471727536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.142207800333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244059955724627

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.193506692872122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688697366507079

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040746
     RDKit          3D
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.2727    0.1138    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    0.0483   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.4586   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.2369   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.7153    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.5897    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.4659    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.4146   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    1.2784   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2422   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.6412    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.3814    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.6708   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.8066   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.4914    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.7094   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.7082   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.9336    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -2.1950    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.6078    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -1.8776    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.5976    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.1899    2.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8443    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.4684    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8450    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.6249   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.0406   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.7340   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7779   -1.5623    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2547   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1358    1.8725    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.6658   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.5509   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    2.1958   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2207   -1.6110   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -2.6210   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.5223    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.4290   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -2.5830    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 18 19  2  0
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 21 22  1  0
 22 23  2  0
  9  4  1  0
 20 11  1  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.503   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.217   1.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.485  -0.297   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.160   5.747   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.850  -0.921   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6    7                                                       
CONECT    6    5   19                                                       
CONECT    7    5   20                                                       
CONECT    8   13   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   21                                                       
CONECT   12    1    2   13                                                  
CONECT   13    8   12   16                                                  
CONECT   14    8   15   17                                                  
CONECT   15    9   14   20                                                  
CONECT   16    9   13   22                                                  
CONECT   17   10   14   23                                                  
CONECT   18   10   19   20                                                  
CONECT   19    3    6   11   18                                             
CONECT   20    4    7   15   18                                             
CONECT   21   11                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0040746
HETATM    1  C1  UNL     1       5.273   0.114   0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.354   0.048  -0.681  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.504  -1.459  -1.114  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.949   0.237  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.290  -0.715   0.470  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.928  -0.590   0.709  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.223   0.466   0.188  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.864   1.415  -0.589  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.208   1.278  -0.817  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.844   2.242  -1.603  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.185   0.641   0.564  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.130   1.381   1.927  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.843   1.671  -0.349  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.323   1.807  -0.122  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.032   0.491   0.137  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.128  -0.709  -0.252  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.762  -0.708  -1.682  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.895  -1.934   0.114  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.147  -2.195   1.265  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.986  -0.608   0.755  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.231  -1.878   0.889  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.164  -1.598   1.403  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.679  -2.190   2.383  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.115   0.844   0.317  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.697   0.468   1.463  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.728  -0.845   0.736  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.762   0.625  -1.470  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.410  -2.041  -0.205  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.797  -1.734  -1.879  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.586  -1.520  -1.449  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.778  -1.562   0.875  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.326   2.255  -0.994  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.789   2.234  -1.783  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.959   0.614   2.684  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.341   2.131   1.918  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.136   1.872   2.116  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.404   2.666  -0.029  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.534   1.551  -1.414  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.725   2.196  -1.109  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.581   2.567   0.638  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.954   0.423  -0.416  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.185   0.395   1.239  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.245   0.181  -2.192  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.678  -0.765  -1.890  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.221  -1.611  -2.186  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.252  -2.621  -0.659  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.552  -0.522   1.760  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.105  -2.429  -0.068  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.736  -2.583   1.605  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    5    9
CONECT    5    6   31
CONECT    6    7    7   22
CONECT    7    8   11
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   33
CONECT   11   12   13   20
CONECT   12   34   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   18   20
CONECT   17   43   44   45
CONECT   18   19   19   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   23
END

HMDB0040746
     RDKit          3D
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.2727    0.1138    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    0.0483   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.4586   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.2369   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.7153    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.5897    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.4659    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.4146   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    1.2784   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2422   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.6412    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.3814    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.6708   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.8066   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.4914    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.7094   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.7082   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.9336    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -2.1950    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.6078    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -1.8776    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.5976    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.1899    2.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8443    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.4684    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8450    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.6249   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.0406   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.7340   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.5198   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.5623    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2547   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.2341   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.6143    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    2.1314    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.8725    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.6658   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.5509   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    2.1958   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    2.5673    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    0.4234   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.3953    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    0.1811   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.7650   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -1.6110   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -2.6210   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.5223    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.4290   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -2.5830    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  4  1  0
 20 11  1  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Molecular Weight

314.4186

Monoisotopic Molecular Weight

314.188194698

IUPAC Name

6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde

Traditional Name

6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O

InChI Identifier

InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3

InChI Key

WWTJTTLCNJCBCJ-UHFFFAOYSA-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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Organooxygen compound
Aldehyde
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040746)

Source

Endogenous

Endogenous (HMDB: HMDB0040746)

Plant

Plant (HMDB: HMDB0040746)

Animal

Animal (HMDB: HMDB0040746)

Exogenous

Food

Food (HMDB: HMDB0040746)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0040746)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040746)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040746)

Lipid metabolism pathway (HMDB: HMDB0040746)

Cellular process

Cell signaling (HMDB: HMDB0040746)

Biochemical process

Lipid transport (HMDB: HMDB0040746)

Role

Biological role

Energy source (HMDB: HMDB0040746)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040746)

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
Water Solubility	0.011 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.29 m³·mol⁻¹	ChemAxon
Polarizability	35.91 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]+	174.935	31661259
DarkChem	[M-H]-	170.705	31661259
DeepCCS	[M+H]+	180.503	30932474
DeepCCS	[M-H]-	178.145	30932474
DeepCCS	[M-2H]-	211.636	30932474
DeepCCS	[M+Na]+	186.863	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al	CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O	3354.9	Standard polar	33892256
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al	CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O	2655.6	Standard non polar	33892256
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al	CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O	2774.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al,1TMS,isomer #1	CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C=O)C1CC2=O	2687.6	Semi standard non polar	33892256
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al,1TBDMS,isomer #1	CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C=O)C1CC2=O	2930.4	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 - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-0090000000-2b1504d53a4d02a2dd2c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al GC-MS (1 TMS) - 70eV, Positive	splash10-00di-1009000000-50c915c660d6c7e76e59	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 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 - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 10V, Positive-QTOF	splash10-014i-0049000000-538f778b1daa6d188360	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 20V, Positive-QTOF	splash10-000i-0591000000-5d3d7ba37b13302dc549	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 40V, Positive-QTOF	splash10-01bj-3290000000-f4d6752191f4c747218b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 10V, Negative-QTOF	splash10-03di-0019000000-0c58fffc5af31279db9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 20V, Negative-QTOF	splash10-03di-0049000000-bca958b728ad95f6563e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 40V, Negative-QTOF	splash10-00lb-1090000000-bb7ce1e76b6aa5da037c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 10V, Positive-QTOF	splash10-000i-0092000000-e9bb512d5c2f5ea0d94e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 20V, Positive-QTOF	splash10-000i-0291000000-9cb77bef9db4cdca16f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 40V, Positive-QTOF	splash10-015c-1791000000-899d422854663c6bfa3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 10V, Negative-QTOF	splash10-03di-0009000000-d8638daf32922c227464	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 20V, Negative-QTOF	splash10-03di-0009000000-7426e03bdee7b169f631	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al 40V, Negative-QTOF	splash10-0002-0090000000-7659c340903e46f899e4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020556

KNApSAcK ID

Not Available

Chemspider ID

8194106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10018533

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al (HMDB0040746)

MOL for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

3D MOL for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

3D SDF for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

3D-SDF for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

PDB for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

3D PDB for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

SMILES for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

INCHI for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

Structure for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

3D Structure for HMDB0040746 (12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra