Structure Database (LMSD)

Common Name
(+)-makassaric acid
Systematic Name
3-{[(14β)-8,13-dimethylpodocarp-12-en-14-yl]methyl}-4-hydroxybenzoic acid
Synonyms
LM ID
LMPR0104110004
Formula
C27H38O3
Exact Mass
Calculate m/z
410.282095
Status
Curated
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]
Isocopalane and spongiane diterpenoids [PR010411]

String Representations

InChiKey (Click to copy)
VIOMEESUKISOEL-XDEZJFBHSA-N
InChi (Click to copy)
InChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30)/t20-,22+,23+,26+,27+/m1/s1
SMILES (Click to copy)
CC1([C@]2([C@](CCC1)([C@]1(CC=C(C)[C@H]([C@@]1(CC2)C)CC1C=C(C(=O)O)C=CC=1O)[H])C)[H])C

Other Databases

CHEBI ID
66654
PubChem CID
11292790

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 428.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.85
Molar Refractivity 120.69

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Created at
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Updated at
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