Structure Database (LMSD)

OH OH O H
Common Name
podocarpic acid
Systematic Name
12-hydroxypodocarpa-8,11,13-trien-16-oic acid
Synonyms
  • (1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid
  • (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
  • Podocarpic acid
LM ID
LMPR0104120002
Formula
C17H22O3
Exact Mass
Calculate m/z
274.156895
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Podocarpane diterpenoids [PR010412]

String Representations

InChiKey (Click to copy)
VJILEYKNALCDDV-OIISXLGYSA-N
InChi (Click to copy)
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
SMILES (Click to copy)
C1CC[C@](C)(C(O)=O)[C@]2([H])CCC3=C([C@]21C)C=C(O)C=C3

References

Other Databases

KEGG ID
C09171
CHEBI ID
8277
PubChem CID
93017

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 270.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.49
Molar Refractivity 76.86

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Updated at
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