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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:38:19 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034736

Secondary Accession Numbers

HMDB34736

Metabolite Identification

Common Name

Abietinol

Description

Abietinol, 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

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

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

  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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abieta-7,13-dien-18-ol	ChEBI
Abietadienol	ChEBI
Abietyl alcohol	ChEBI
Abietol	Kegg
((1R,4AR,4BR,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanol	Kegg
Abietinol	PhytoBank

Chemical Formula

C₂₀H₃₂O

Average Molecular Weight

288.475

Monoisotopic Molecular Weight

288.24531565

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 Name

abietyl alcohol

CAS Registry Number

666-84-2

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 Key

GQRUHVMVWNKUFW-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
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

abietane diterpenoid (CHEBI:29510 )
Abietane diterpenoids (C11882 )
Abietane diterpenoids (LMPR0104050006 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034736)
Membrane (HMDB: HMDB0034736)

Source

Exogenous

Exogenous (HMDB: HMDB0034736)

Endogenous

Endogenous (HMDB: HMDB0034736)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85.5 - 87 °C	Not Available
Boiling Point	398.00 to 400.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.394 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	5.72	ALOGPS
logP	4.48	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.27 m³·mol⁻¹	ChemAxon
Polarizability	36.09 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]-	207.412	30932474
DeepCCS	[M+Na]+	182.439	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abietinol	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C	3220.3	Standard polar	33892256
Abietinol	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C	2335.0	Standard non polar	33892256
Abietinol	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C	2367.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Abietinol,1TMS,isomer #1	CC(C)C1=CC2=CC[C@H]3[C@](C)(CO[Si](C)(C)C)CCC[C@]3(C)[C@H]2CC1	2397.0	Semi standard non polar	33892256
Abietinol,1TBDMS,isomer #1	CC(C)C1=CC2=CC[C@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)CCC[C@]3(C)[C@H]2CC1	2668.9	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 - Abietinol 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 - Abietinol 10V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinol 20V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinol 40V, Negative-QTOF	splash10-000i-0090000000-f510871a0ef4d77d7211	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinol 10V, Positive-QTOF	splash10-059i-0090000000-0a8c496f2a0b1f20ebc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinol 20V, Positive-QTOF	splash10-0fri-1390000000-4d8bc3ef54cf7f26582e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abietinol 40V, Positive-QTOF	splash10-00kf-9710000000-b08709c2365c2df67a4e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000870

Chemspider ID

391688

KEGG Compound ID

C11882

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443474

PDB ID

Not Available

ChEBI ID

29510

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1068111

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 Abietinol (HMDB0034736)

MOL for HMDB0034736 (Abietinol)

3D MOL for HMDB0034736 (Abietinol)

3D SDF for HMDB0034736 (Abietinol)

3D-SDF for HMDB0034736 (Abietinol)

PDB for HMDB0034736 (Abietinol)

3D PDB for HMDB0034736 (Abietinol)

SMILES for HMDB0034736 (Abietinol)

INCHI for HMDB0034736 (Abietinol)

Structure for HMDB0034736 (Abietinol)

3D Structure for HMDB0034736 (Abietinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra