Structure database (LMSD)

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LM IDLMPR0104360001
Common Name13,14-dihydroxy-11-mulinen-20-oic acid
Systematic Name-
Synonyms-
Exact Mass
350.2457 (neutral)    Calculate m/z:
FormulaC21H34O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Valparane and mulinane diterpenoids [PR010436]
PubChem CID42608252
InChIKeyAKBSNWDXVWOXPJ-XKLYTAQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(1
4,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+
,20-,21+/m1/s1
SMILES[C@@]12([H])CC[C@H](C(C)C)[C@@]1(C(O)=O)CC[C@@]1(C)C[C@](O)(C)[C@](O)(C)C=C[C@]1
2[H]
StatusActive
ReferencesPhytochemistry, 2004, 65, 1931-1935.
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
364.66Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.19Molar
Refractivity
97.98