Structure Database (LMSD)

Common Name
16beta,17-dihydroxy-ent-kaurane-19-oic acid
Systematic Name
(5β,8α,9β,10α)-16,17-dihydroxykauran-18-oic acid
Synonyms
LM ID
LMPR0104130006
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
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]
Kaurane and phyllocladane diterpenoids [PR010413]

String Representations

InChiKey (Click to copy)
MRBLTWPEPGRXQN-VCFJOFAESA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13?,14-,15-,17+,18+,19-,20+/m0/s1
SMILES (Click to copy)
O[C@@]1(CO)C[C@]23C[C@H]1CC[C@@]2([H])[C@@]1(C)[C@]([H])(CC3)[C@](C)(C(=O)O)CCC1

References

Other Databases

CHEBI ID
65778
PubChem CID
469209

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 337.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.78
Molar Refractivity 91.34

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Created at
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Updated at
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