Structure Database (LMSD)

Common Name
(+)-subersic acid
Systematic Name
4-hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}benzoic acid
Synonyms
LM ID
LMPR0104030011
Formula
C27H38O3
Exact Mass
Calculate m/z
410.282095
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Labdane and halimane diterpenoids [PR010403]

String Representations

InChiKey (Click to copy)
RIYHRKNIDKXDII-UEKCLBEQSA-N
InChi (Click to copy)
InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1
SMILES (Click to copy)
C1(C)(CCC[C@@]2(C)[C@@]1([H])CCC(C)=C2CC/C(/C)=C/CC1C(O)=CC=C(C(O)=O)C=1)C

Other Databases

CHEBI ID
66532
PubChem CID
11361892

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 438.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.30
Molar Refractivity 122.92

Admin

Created at
-
Updated at
-