Structure database (LMSD)

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LM IDLMPR0106150036
Common NameQueretaroic acid
Systematic Name3β,30-Dihydroxyolean-12-en-28-oic acid
Synonyms-
Exact Mass
472.3553 (neutral)    Calculate m/z:
FormulaC30H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID12314864
HMDB IDHMDB34523
InChIKeyCZWBKSDPBWNHGO-AHJCBHEUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26
(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,3
3,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES[C@]1(C)(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@](CC[C@]5(C(O)=O)[C@@]4([H])C[C
@@](C)(CO)CC5)(C)[C@]3(C)CC[C@@]12[H]
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
495.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.78Molar
Refractivity
135.10