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Showing metabocard for Abietinol (HMDB0034736)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:38:19 UTC
Update Date2022-03-07 02:54:13 UTC
HMDB IDHMDB0034736
Secondary Accession Numbers
  • HMDB34736
Metabolite Identification
Common NameAbietinol
DescriptionAbietinol, also known as abietyl alcohol, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Thus, abietinol is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Abietinol.
Structure
Data?1601251679
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034736 (Abietinol)


  Mrv1652309272006262D          

 23 25  0  0  0  0            999 V2000
10010.438610011.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.298010012.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.013610012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.298010013.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.155110010.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10009.725010011.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.010610011.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439510011.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.153710011.5481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.153710009.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868110010.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868110011.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868710012.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.154310012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583210011.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583210012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439110009.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10009.010110010.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.440010010.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.208210009.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.251510009.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.725010009.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10008.391710009.3787    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
 14  9  1  0  0  0  0
  9  5  1  6  0  0  0
 12 15  1  0  0  0  0
  9  8  1  0  0  0  0
  8  1  1  1  0  0  0
 19 17  1  6  0  0  0
  7 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 20 23  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034736 (Abietinol)

HMDB0034736
     RDKit          3D
Abietinol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2007    0.8473    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.0652    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.3417    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.1509   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -0.9594    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.8804   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.7647    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.7588    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.6385   -0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2119   -0.4391    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2546    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.9566   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.3287   -1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.9817    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.8348   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.8336   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    0.5813   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5544    0.8224    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.2197   -0.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2876    1.3864   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.4363   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.8137    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    1.9153    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.4717    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    0.5042   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -1.9369   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8317    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -1.3198    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.9340    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.5694    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.7222    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7303    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9505   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.8024    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -2.3142    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2094    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.7966   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -0.4335   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -2.8119   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    1.0356    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.3785    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.8847   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.4972   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.1052   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    2.7122   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.3049    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.9177    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.4570    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.2384   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    1.3452   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    2.3696   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    1.9000    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.1513   -0.6425 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  1
 10 12  1  0
 12 13  1  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
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END
Download

3D SDF for HMDB0034736 (Abietinol)


  Mrv1652309272006262D          

 23 25  0  0  0  0            999 V2000
10010.438610011.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.298010012.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.013610012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.298010013.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.155110010.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10009.725010011.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.010610011.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439510011.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.153710011.5481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.153710009.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868110010.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868110011.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.868710012.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.154310012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583210011.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.583210012.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.439110009.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10009.010110010.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.440010010.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.208210009.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.251510009.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.725010009.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10008.391710009.3787    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
 14  9  1  0  0  0  0
  9  5  1  6  0  0  0
 12 15  1  0  0  0  0
  9  8  1  0  0  0  0
  8  1  1  1  0  0  0
 19 17  1  6  0  0  0
  7 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 20 23  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034736

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

> <INCHI_KEY>
GQRUHVMVWNKUFW-LWYYNNOASA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08779662231689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-decahydrophenanthren-1-yl]methanol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.480101304666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65208138301447

> <JCHEM_PKA_STRONGEST_BASIC>
-1.201379603069471

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.2717

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abietyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034736 (Abietinol)

HMDB0034736
     RDKit          3D
Abietinol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2007    0.8473    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.0652    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.3417    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.1509   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -0.9594    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.8804   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.7647    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.7588    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.6385   -0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2119   -0.4391    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2546    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.9566   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.3287   -1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.9817    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.8348   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.8336   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    0.5813   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5544    0.8224    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.2197   -0.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2876    1.3864   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.4363   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.8137    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    1.9153    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.4717    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    0.5042   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -1.9369   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8317    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -1.3198    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.9340    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.5694    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.7222    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7303    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9505   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.8024    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -2.3142    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2094    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.7966   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -0.4335   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -2.8119   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    1.0356    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.3785    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.8847   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.4972   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.1052   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    2.7122   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.3049    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.9177    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.4570    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.2384   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    1.3452   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    2.3696   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    1.9000    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.1513   -0.6425 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  1
 10 12  1  0
 12 13  1  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
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END
Download

PDB for HMDB0034736 (Abietinol)

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    8686.1528688.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8691.4908690.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8692.8258689.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8691.4908692.073   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8687.4898686.685   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8684.8208688.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8683.4868687.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8686.1548687.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8687.4878688.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8687.4878685.143   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8688.8218685.913   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8688.8218687.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8688.8228690.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8687.4888689.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8690.1558688.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8690.1558689.763   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0    8686.1538684.581   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    8683.4858685.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8686.1558685.913   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8683.8558683.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8685.8038683.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8684.8208685.143   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8682.3318684.174   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4   16                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    9                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6    9    1   19                                             
CONECT    9   12   14    5    8                                             
CONECT   10   11   19                                                       
CONECT   11   10   12                                                       
CONECT   12    9   11   15                                                  
CONECT   13   14   16                                                       
CONECT   14   13    9                                                       
CONECT   15   16   12                                                       
CONECT   16   13   15    2                                                  
CONECT   17   19                                                            
CONECT   18    7   22                                                       
CONECT   19   17    8   10   22                                             
CONECT   20   22   23                                                       
CONECT   21   22                                                            
CONECT   22   20   21   18   19                                             
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
Download

3D PDB for HMDB0034736 (Abietinol)

COMPND    HMDB0034736
HETATM    1  C1  UNL     1       5.201   0.847   1.221  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.695   0.065   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.185  -1.342   0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.217   0.151  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.504  -0.959   0.008  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.035  -0.880  -0.055  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.285  -1.765   0.543  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.184  -1.759   0.530  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.776  -0.638  -0.286  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.212  -0.439   0.032  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.674  -1.255   1.243  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.064  -0.957  -1.135  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.783  -2.329  -1.300  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.598   0.982   0.289  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.990   1.835  -0.797  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.501   1.834  -0.665  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.917   0.581  -0.111  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.554   0.822   1.345  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.403   0.220  -0.810  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.288   1.386  -1.013  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.510   1.436  -0.145  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.498   0.814   2.082  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.398   1.915   0.911  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.170   0.472   1.601  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.139   0.504  -0.897  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.862  -1.937  -0.746  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.909  -1.832   1.090  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.294  -1.320   0.107  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.964  -1.934   0.090  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.767  -2.569   1.092  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.497  -2.722   0.038  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.516  -1.730   1.590  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.656  -0.951  -1.365  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.372  -0.802   2.192  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.421  -2.314   1.154  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.804  -1.209   1.231  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.118  -0.797  -0.830  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.859  -0.434  -2.066  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.537  -2.812  -0.850  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.719   1.036   0.248  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.247   1.379   1.253  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.361   2.885  -0.707  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.256   1.497  -1.806  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.091   2.105  -1.681  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.225   2.712  -0.010  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.249   0.305   2.038  1.00  0.00           H  
HETATM   47  H26 UNL     1      -0.659   1.918   1.602  1.00  0.00           H  
HETATM   48  H27 UNL     1       0.459   0.457   1.595  1.00  0.00           H  
HETATM   49  H28 UNL     1       0.072  -0.238  -1.790  1.00  0.00           H  
HETATM   50  H29 UNL     1       1.663   1.345  -2.078  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.787   2.370  -0.932  1.00  0.00           H  
HETATM   52  H31 UNL     1       2.309   1.900   0.852  1.00  0.00           H  
HETATM   53  H32 UNL     1       3.227   2.151  -0.643  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   37   38
CONECT   13   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   19
CONECT   18   46   47   48
CONECT   19   20   49
CONECT   20   21   50   51
CONECT   21   52   53
END
Download

SMILES for HMDB0034736 (Abietinol)

[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C
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INCHI for HMDB0034736 (Abietinol)

InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Abieta-7,13-dien-18-olChEBI
AbietadienolChEBI
Abietyl alcoholChEBI
AbietolKegg
((1R,4AR,4BR,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanolKegg
AbietinolPhytoBank
Chemical FormulaC20H32O
Average Molecular Weight288.475
Monoisotopic Molecular Weight288.24531565
IUPAC Name[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanol
Traditional Nameabietyl alcohol
CAS Registry Number666-84-2
SMILES
[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C
InChI Identifier
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChI KeyGQRUHVMVWNKUFW-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
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point85.5 - 87 °CNot Available
Boiling Point398.00 to 400.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.22 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.394 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP5.72ALOGPS
logP4.48ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)18.65ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.27 m³·mol⁻¹ChemAxon
Polarizability36.09 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]-207.41230932474
DeepCCS[M+Na]+182.43930932474
AllCCS[M+H]+173.332859911
AllCCS[M+H-H2O]+170.132859911
AllCCS[M+NH4]+176.232859911
AllCCS[M+Na]+177.132859911
AllCCS[M-H]-181.232859911
AllCCS[M+Na-2H]-181.832859911
AllCCS[M+HCOO]-182.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Abietinol[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C3220.3Standard polar33892256
Abietinol[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C2335.0Standard non polar33892256
Abietinol[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C2367.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Abietinol,1TMS,isomer #1CC(C)C1=CC2=CC[C@H]3[C@](C)(CO[Si](C)(C)C)CCC[C@]3(C)[C@H]2CC12397.0Semi standard non polar33892256
Abietinol,1TBDMS,isomer #1CC(C)C1=CC2=CC[C@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)CCC[C@]3(C)[C@H]2CC12668.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Abietinol 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 - Abietinol 10V, Negative-QTOFsplash10-000i-0090000000-81ee7157e3dd1ba9c37b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinol 20V, Negative-QTOFsplash10-000i-0090000000-81ee7157e3dd1ba9c37b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinol 40V, Negative-QTOFsplash10-000i-0090000000-f510871a0ef4d77d72112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinol 10V, Positive-QTOFsplash10-059i-0090000000-0a8c496f2a0b1f20ebc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinol 20V, Positive-QTOFsplash10-0fri-1390000000-4d8bc3ef54cf7f26582e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abietinol 40V, Positive-QTOFsplash10-00kf-9710000000-b08709c2365c2df67a4e2021-09-22Wishart 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 IDC00000870
Chemspider ID391688
KEGG Compound IDC11882
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443474
PDB IDNot Available
ChEBI ID29510
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1068111
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.