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Showing metabocard for abietadiene-diol (HMDB0304255)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:23:52 UTC
Update Date2021-09-24 08:23:52 UTC
HMDB IDHMDB0304255
Secondary Accession NumbersNone
Metabolite Identification
Common Nameabietadiene-diol
DescriptionAbietadiene-diol is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Abietadiene-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Abietadiene-diol can be found in a number of food items such as tea leaf willow, peppermint, common oregano, and sea-buckthornberry, which makes abietadiene-diol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304255 (abietadiene-diol)


  Mrv1533007131514122D          

 24 26  0  0  1  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  6  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  6  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 16 23  1  1  0  0  0
 24 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304255 (abietadiene-diol)

HMDB0304255
     RDKit          3D
abietadiene-diol
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.5866    0.1427   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.2859    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -0.8502    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.3520    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.5416    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.5141    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.9764    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.9550    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.1620    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.0345    0.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7251    1.3242   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -0.2343    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.8147    2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.1819    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.1379   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.4754   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.3158   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.0239   -0.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0724    1.0643   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    0.0811   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    1.4900   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3838   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -0.9216   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    0.6992   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.4989   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.2265    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.7500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.8134    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8897    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.3193    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -1.4069    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.9408    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6783    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.1465    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    2.2077   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.5524    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    1.1986   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -1.2251    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.6146    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    0.5675    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.0465   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -0.8617   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -0.9725   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.5746   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.3197   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -2.1622   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.8248   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.0267   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.0944   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.4458   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.9001    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.1302   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.3802   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    1.2832   -1.5435 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  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 20  6  1  0
 18  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  6
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END
Download

3D SDF for HMDB0304255 (abietadiene-diol)


  Mrv1533007131514122D          

 24 26  0  0  1  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  6  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  6  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 16 23  1  1  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304255

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC(=CC1=CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17?,19+,20+/m0/s1

> <INCHI_KEY>
CPTVDNMRGYWJCH-RMGPQRKISA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23849095659138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aR,4bR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanediol

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.115877363000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.857546692279403

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915452136718857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016310715295746

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
92.30159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aR,4bR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanediol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304255 (abietadiene-diol)

HMDB0304255
     RDKit          3D
abietadiene-diol
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.5866    0.1427   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.2859    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -0.8502    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.3520    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.5416    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.5141    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.9764    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.9550    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.1620    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.0345    0.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7251    1.3242   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -0.2343    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.8147    2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.1819    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.1379   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.4754   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.3158   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.0239   -0.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0724    1.0643   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    0.0811   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    1.4900   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3838   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -0.9216   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    0.6992   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.4989   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.2265    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.7500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.8134    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8897    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.3193    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -1.4069    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.9408    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6783    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.1465    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    2.2077   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.5524    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    1.1986   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -1.2251    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.6146    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    0.5675    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.0465   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -0.8617   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -0.9725   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.5746   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.3197   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -2.1622   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.8248   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.0267   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.0944   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.4458   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.9001    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.1302   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.3802   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    1.2832   -1.5435 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  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 20  6  1  0
 18  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  6
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END
Download

PDB for HMDB0304255 (abietadiene-diol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.498   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.516   4.147   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       6.311   2.104   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   10   11                                                       
CONECT    6    8   14                                                       
CONECT    7    9   15                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10    5   19                                                       
CONECT   11    5   20                                                       
CONECT   12   14   15                                                       
CONECT   13    1    2   14                                                  
CONECT   14    6   12   13                                                  
CONECT   15    7   12   16                                                  
CONECT   16    8   15   19   23                                             
CONECT   17    9   19   20   24                                             
CONECT   18   20   21   22                                                  
CONECT   19    3   10   16   17                                             
CONECT   20    4   11   17   18                                             
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
Download

3D PDB for HMDB0304255 (abietadiene-diol)

COMPND    HMDB0304255
HETATM    1  C1  UNL     1       5.587   0.143  -0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.750   0.286   0.665  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.082  -0.850   1.597  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.302   0.352   0.393  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.517  -0.542   0.967  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.085  -0.514   0.727  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.217  -0.976   1.566  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.255  -0.955   1.343  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.622   0.162   0.367  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.103   0.034   0.124  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.725   1.324  -0.366  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.749  -0.234   1.484  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.477   0.815   2.360  1.00  0.00           O  
HETATM   14  O2  UNL     1      -5.141  -0.182   1.262  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.487  -1.138  -0.735  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.541  -1.475  -1.827  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.100  -1.316  -1.489  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.791   0.024  -0.845  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.072   1.064  -1.909  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.656   0.081  -0.551  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.248   1.490  -0.495  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.732   1.384  -0.490  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.892  -0.922  -0.758  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.563   0.699  -0.471  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.119   0.499  -1.483  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.084   1.226   1.193  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.616  -0.750   2.597  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.818  -1.813   1.117  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.176  -0.890   1.785  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.915  -1.319   1.639  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.564  -1.407   2.484  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.574  -1.941   1.035  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.687  -0.678   2.324  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.469   1.146   0.864  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.094   2.208  -0.195  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.696   1.552   0.167  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.036   1.199  -1.433  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.536  -1.225   1.881  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.245   1.615   1.827  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.576   0.567   1.721  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.748  -2.046  -0.115  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.476  -0.862  -1.209  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.853  -0.972  -2.767  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.684  -2.575  -2.063  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.528  -1.320  -2.458  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.712  -2.162  -0.909  1.00  0.00           H  
HETATM   47  H25 UNL     1      -1.946   0.825  -2.544  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.194   1.027  -2.607  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.096   2.094  -1.515  1.00  0.00           H  
HETATM   50  H28 UNL     1       1.264  -0.446  -1.365  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.914   1.900   0.498  1.00  0.00           H  
HETATM   52  H30 UNL     1       0.925   2.130  -1.312  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.126   2.380  -0.150  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.063   1.283  -1.544  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5    5   22
CONECT    5    6   30
CONECT    6    7    7   20
CONECT    7    8   31
CONECT    8    9   32   33
CONECT    9   10   18   34
CONECT   10   11   12   15
CONECT   11   35   36   37
CONECT   12   13   14   38
CONECT   13   39
CONECT   14   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   20
CONECT   19   47   48   49
CONECT   20   21   50
CONECT   21   22   51   52
CONECT   22   53   54
END
Download

SMILES for HMDB0304255 (abietadiene-diol)

[H][C@]12CCC(=CC1=CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C
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INCHI for HMDB0304255 (abietadiene-diol)

InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17?,19+,20+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Abietadiene-diolMetaCyc
Chemical FormulaC20H32O2
Average Molecular Weight304.474
Monoisotopic Molecular Weight304.24023027
IUPAC Name[(1R,4aR,4bR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanediol
Traditional Name[(1R,4aR,4bR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanediol
CAS Registry NumberNot Available
SMILES
[H][C@]12CCC(=CC1=CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C
InChI Identifier
InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17?,19+,20+/m0/s1
InChI KeyCPTVDNMRGYWJCH-RMGPQRKISA-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
  • Carbonyl hydrate
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.55ALOGPS
logP4.12ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.3 m³·mol⁻¹ChemAxon
Polarizability37.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+177.03832859911
AllCCS[M+H-H2O]+174.0132859911
AllCCS[M+Na]+180.64832859911
AllCCS[M+NH4]+179.84232859911
AllCCS[M-H]-183.14932859911
AllCCS[M+Na-2H]-183.71332859911
AllCCS[M+HCOO]-184.4732859911
DeepCCS[M-2H]-208.76830932474
DeepCCS[M+Na]+183.84530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 10V, Positive-QTOFsplash10-0a4r-0095000000-f72c523218a717249e142019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 20V, Positive-QTOFsplash10-0a4r-2391000000-44c21a38b8aef94059792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 40V, Positive-QTOFsplash10-000i-4960000000-f1c8873cf0c4ba7f011e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 10V, Negative-QTOFsplash10-0udi-0049000000-af71eaf87bf8c60d6fc32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 20V, Negative-QTOFsplash10-0pb9-0094000000-712434410980b1f77d002019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 40V, Negative-QTOFsplash10-0006-2090000000-5c60eeb961478886dcd02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 10V, Positive-QTOFsplash10-0a4i-0095000000-e1cb7281d500e562e9e42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 20V, Positive-QTOFsplash10-0a4r-1392000000-59856b629544758edaff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 40V, Positive-QTOFsplash10-0673-9610000000-6d836b355e81ccc5bbe12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 10V, Negative-QTOFsplash10-0udi-0009000000-f9d10b76ade80bd401ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 20V, Negative-QTOFsplash10-0udi-0009000000-f9d10b76ade80bd401ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - abietadiene-diol 40V, Negative-QTOFsplash10-0udi-2039000000-5752afadaefd92f96ce22021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030643
KNApSAcK IDNot Available
Chemspider ID58829740
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202380
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available