Structure database (LMSD)

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LM IDLMPR0106230003
Common Name16-Oxolycoclavanol
Systematic Name3α,21β,24-trihydroxy-14-serraten-16-one
Synonyms-
Exact Mass
472.3553 (neutral)    Calculate m/z:
FormulaC30H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Serratane and onocerane triterpenoids [PR010623]
PubChem CID42608307
InChIKeyQLFHDTVFRVKLCZ-HXYVPTRYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(2
6)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17
H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1
SMILESC1C[C@]2(C)C3CC[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])C(=O)C=C4C[C@]3(C)
CCC2[C@@](C)(CO)[C@@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
495.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.15Molar
Refractivity
135.43