Structure database (LMSD)

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LM IDLMPR0104130006
Common Name16β,17-dihydroxy-ent-kaurane-19-oic acid
Systematic Name(5β,8α,9β,10α)-16,17-dihydroxykauran-18-oic acid
Synonyms-
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Kaurane and phyllocladane diterpenoids [PR010413]
PubChem CID469209
CHEBI ID65778
InChIKeyMRBLTWPEPGRXQN-VCFJOFAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
337.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.78Molar
Refractivity
91.34