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Showing metabocard for Abietinal (HMDB0034735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:38:15 UTC
Update Date2022-03-07 02:54:13 UTC
HMDB IDHMDB0034735
Secondary Accession Numbers
  • HMDB34735
Metabolite Identification
Common NameAbietinal
DescriptionAbietinal, 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
Data?1601231115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034735 (Abietinal)


  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
Download

3D MOL for HMDB0034735 (Abietinal)

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
Download

3D SDF for HMDB0034735 (Abietinal)


  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

$$$$
Download

3D-SDF for HMDB0034735 (Abietinal)

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
Download

PDB for HMDB0034735 (Abietinal)

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
Download

3D PDB for HMDB0034735 (Abietinal)

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
Download

SMILES for HMDB0034735 (Abietinal)

[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C
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INCHI for HMDB0034735 (Abietinal)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Abieta-7,13-dien-18-alChEBI
AbietadienalChEBI
AbietaldehydeChEBI
(1R,4AR,4BR,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehydeKegg
13-Isopropylpodocarpa-7,13-diene-15-aldehydeHMDB
7,13-Abietadien-18-alHMDB
AbietinalPhytoBank
Chemical FormulaC20H30O
Average Molecular Weight286.459
Monoisotopic Molecular Weight286.229665586
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 Nameabietadienal
CAS Registry Number6704-50-3
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 KeyHOFSYSONRIGEAC-LWYYNNOASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Abietane diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point45 - 48 °CNot Available
Boiling Point392.00 to 393.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.073 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.640 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP5.44ALOGPS
logP4.79ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.29 m³·mol⁻¹ChemAxon
Polarizability35.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-204.88430932474
DeepCCS[M+Na]+179.72230932474
AllCCS[M+H]+172.932859911
AllCCS[M+H-H2O]+169.732859911
AllCCS[M+NH4]+175.932859911
AllCCS[M+Na]+176.832859911
AllCCS[M-H]-180.932859911
AllCCS[M+Na-2H]-181.432859911
AllCCS[M+HCOO]-182.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Abietinal[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C3077.5Standard polar33892256
Abietinal[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C2318.2Standard non polar33892256
Abietinal[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)C(C)C2272.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Abietinal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 10V, Positive-QTOFsplash10-0a4i-0090000000-36a2dff1008e3982cb1e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 20V, Positive-QTOFsplash10-07vi-0290000000-21f4bfd5f89e423994ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 40V, Positive-QTOFsplash10-000g-9530000000-e0aa94bf24207104d4d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 10V, Negative-QTOFsplash10-000i-0090000000-9414264daccf69560d4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 20V, Negative-QTOFsplash10-000i-0090000000-9414264daccf69560d4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinal 40V, Negative-QTOFsplash10-00m0-0090000000-90dd6dd524294546b0ae2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00000869
Chemspider ID391693
KEGG Compound IDC11887
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443479
PDB IDNot Available
ChEBI ID29509
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1568741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.