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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:38:15 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034735

Secondary Accession Numbers

HMDB34735

Metabolite Identification

Common Name

Abietinal

Description

Abietinal, also known as abietaldehyde, 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 Abietinal.

Structure

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

HMDB0034735
     RDKit          3D
Abietinal
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1965    0.3008   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.6051    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -0.2172    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.3664    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -1.3697   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.0910   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0286    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -1.8976    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.5780   -0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4123   -0.3703   -0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0415   -1.2147    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.8728   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.3978   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.0262   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.9183    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.8373   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.4806   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7940    0.3577    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.2337   -0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2855    1.3055   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.9763    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -0.1393   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    1.2938   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.4688   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.6595   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0430    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.1108    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.7434    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -2.3911   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.0189    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.9775    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.7573   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.6723   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.2735    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1360    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -0.7742    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -1.6801   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    1.0328    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    1.4901   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.7054    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.9723    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.9581   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.6811    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.3775    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.1907    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.1688    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0776   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.5363   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.2872   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    1.7149   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.2263    1.3022 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  6
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv1652309272006262D          

 23 25  0  0  0  0            999 V2000
10010.438810011.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.297810012.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.013310012.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.297810013.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.725410011.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.010910010.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439710010.8738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.153810009.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868110010.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439310009.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10009.010610010.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.440210010.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.208610008.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.251710009.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.725310009.6364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10008.392310009.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.868510012.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.153310012.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.153310011.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.868510010.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583810011.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583810012.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.153210010.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  1  1  1  0  0  0
 12 10  1  6  0  0  0
 15 13  1  6  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19  7  1  0  0  0  0
  9 20  2  0  0  0  0
 22  2  1  0  0  0  0
 19 23  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034735

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1

> <INCHI_KEY>
HOFSYSONRIGEAC-LWYYNNOASA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.459

> <EXACT_MASS>
286.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11817882401325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.7939488080000014

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0973846914757495

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
90.2888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abietadienal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034735
     RDKit          3D
Abietinal
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1965    0.3008   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.6051    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -0.2172    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.3664    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -1.3697   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.0910   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0286    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -1.8976    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.5780   -0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4123   -0.3703   -0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0415   -1.2147    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.8728   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.3978   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.0262   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.9183    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.8373   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.4806   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7940    0.3577    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.2337   -0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2855    1.3055   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.9763    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -0.1393   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    1.2938   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.4688   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.6595   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0430    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.1108    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.7434    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -2.3911   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.0189    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.9775    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.7573   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.6723   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.2735    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1360    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -0.7742    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -1.6801   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    1.0328    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    1.4901   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.7054    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.9723    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.9581   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.6811    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.3775    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.1907    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.1688    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0776   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.5363   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.2872   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    1.7149   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.2263    1.3022 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  6
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8686.1528688.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8691.4898690.044   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8692.8258689.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8691.4898691.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8684.8218687.734   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8683.4878686.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8686.1548686.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8687.4878684.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8688.8218685.425   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0    8686.1538684.093   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0    8683.4868685.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8686.1558685.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.8568683.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8685.8038683.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8684.8208684.655   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8682.3328683.685   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8688.8218690.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8687.4868689.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8687.4868687.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8688.8218686.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8690.1578687.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8690.1578689.275   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0    8687.4868686.191   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    3    4   22                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5    1   12   19                                             
CONECT    8    9   12                                                       
CONECT    9    8   20                                                       
CONECT   10   12                                                            
CONECT   11   15    6                                                       
CONECT   12   10   15    7    8                                             
CONECT   13   15   16                                                       
CONECT   14   15                                                            
CONECT   15   13   14   11   12                                             
CONECT   16   13                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20    7   23                                             
CONECT   20   19   21    9                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21    2                                                  
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0034735
HETATM    1  C1  UNL     1       5.196   0.301  -0.893  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.491  -0.605   0.121  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.050  -0.217   1.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.034  -0.366   0.049  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.214  -1.370  -0.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.785  -1.091  -0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.064  -2.029   0.077  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.534  -1.898   0.064  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.966  -0.578  -0.536  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.412  -0.370  -0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.042  -1.215   0.736  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.104  -0.873  -1.634  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.152  -0.398  -2.030  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.887   1.026  -0.180  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.927   1.918   0.509  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.608   1.837  -0.275  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.044   0.481  -0.004  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.794   0.358   1.483  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.287   0.234  -0.689  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.285   1.306  -0.591  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.513   0.976   0.246  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.155  -0.139  -1.207  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.398   1.294  -0.430  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.568   0.469  -1.792  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.748  -1.659  -0.102  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.842  -1.043   2.185  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.162  -0.111   1.346  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.650   0.743   1.815  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.601  -2.391  -0.338  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.303  -3.019   0.398  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.855  -1.977   1.139  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.923  -2.757  -0.529  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.725  -0.672  -1.638  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.807  -2.273   0.640  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.158  -1.136   0.576  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.869  -0.774   1.730  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.678  -1.680  -2.218  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.861   1.033   0.377  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.134   1.490  -1.173  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.779   1.705   1.577  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.276   2.972   0.392  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.870   1.958  -1.345  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.023   2.681   0.081  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.627   1.378   1.886  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.168  -0.191   1.699  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.571  -0.169   2.032  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.004   0.078  -1.777  1.00  0.00           H  
HETATM   48  H27 UNL     1       1.704   1.536  -1.617  1.00  0.00           H  
HETATM   49  H28 UNL     1       0.937   2.287  -0.219  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.313   1.715  -0.050  1.00  0.00           H  
HETATM   51  H30 UNL     1       2.280   1.226   1.302  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5    5   21
CONECT    5    6   29
CONECT    6    7    7   19
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   10   17   33
CONECT   10   11   12   14
CONECT   11   34   35   36
CONECT   12   13   13   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   50   51
END

HMDB0034735
     RDKit          3D
Abietinal
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1965    0.3008   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.6051    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -0.2172    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.3664    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -1.3697   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.0910   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0286    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -1.8976    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.5780   -0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4123   -0.3703   -0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0415   -1.2147    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.8728   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.3978   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.0262   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.9183    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.8373   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.4806   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7940    0.3577    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.2337   -0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2855    1.3055   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.9763    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -0.1393   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    1.2938   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.4688   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.6595   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0430    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.1108    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.7434    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -2.3911   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.0189    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.9775    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.7573   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.6723   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.2735    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1360    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -0.7742    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -1.6801   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    1.0328    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    1.4901   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.7054    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.9723    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.9581   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.6811    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.3775    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.1907    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.1688    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0776   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.5363   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.2872   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    1.7149   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.2263    1.3022 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  6
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abieta-7,13-dien-18-al	ChEBI
Abietadienal	ChEBI
Abietaldehyde	ChEBI
(1R,4AR,4BR,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde	Kegg
13-Isopropylpodocarpa-7,13-diene-15-aldehyde	HMDB
7,13-Abietadien-18-al	HMDB
Abietinal	PhytoBank

Chemical Formula

C₂₀H₃₀O

Average Molecular Weight

286.459

Monoisotopic Molecular Weight

286.229665586

IUPAC Name

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde

Traditional Name

abietadienal

CAS Registry Number

6704-50-3

SMILES

[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C

InChI Identifier

InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1

InChI Key

HOFSYSONRIGEAC-LWYYNNOASA-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
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

abietane diterpenoid (CHEBI:29509 )
Abietane diterpenoids (C11887 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034735)
Membrane (HMDB: HMDB0034735)

Source

Exogenous

Exogenous (HMDB: HMDB0034735)

Endogenous

Endogenous (HMDB: HMDB0034735)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	45 - 48 °C	Not Available
Boiling Point	392.00 to 393.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.073 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.640 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	5.44	ALOGPS
logP	4.79	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.29 m³·mol⁻¹	ChemAxon
Polarizability	35.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	204.884	30932474
DeepCCS	[M+Na]+	179.722	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.8	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	182.0	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.	8.87 minutes	32390414
Predicted by Siyang on May 30, 2022	24.3757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3061.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	845.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	455.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	988.8 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	1096.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2003.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	646.6 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	1941.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	586.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	821.3 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abietinal	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C	3077.5	Standard polar	33892256
Abietinal	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C	2318.2	Standard non polar	33892256
Abietinal	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C	2272.1	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 - Abietinal 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 - Abietinal 10V, Positive-QTOF	splash10-0a4i-0090000000-36a2dff1008e3982cb1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinal 20V, Positive-QTOF	splash10-07vi-0290000000-21f4bfd5f89e423994ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinal 40V, Positive-QTOF	splash10-000g-9530000000-e0aa94bf24207104d4d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinal 10V, Negative-QTOF	splash10-000i-0090000000-9414264daccf69560d4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinal 20V, Negative-QTOF	splash10-000i-0090000000-9414264daccf69560d4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinal 40V, Negative-QTOF	splash10-00m0-0090000000-90dd6dd524294546b0ae	2021-09-24	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

Not Available

KNApSAcK ID

C00000869

Chemspider ID

391693

KEGG Compound ID

C11887

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443479

PDB ID

Not Available

ChEBI ID

29509

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1568741

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 Abietinal (HMDB0034735)

MOL for HMDB0034735 (Abietinal)

3D MOL for HMDB0034735 (Abietinal)

3D SDF for HMDB0034735 (Abietinal)

3D-SDF for HMDB0034735 (Abietinal)

PDB for HMDB0034735 (Abietinal)

3D PDB for HMDB0034735 (Abietinal)

SMILES for HMDB0034735 (Abietinal)

INCHI for HMDB0034735 (Abietinal)

Structure for HMDB0034735 (Abietinal)

3D Structure for HMDB0034735 (Abietinal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra