Structure database (LMSD)

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LM IDLMPR0106080003
Common NameProtopanaxadiol (W)
Systematic Name24-Dammarene-3β,12β-20S-triol
Synonyms-
Exact Mass
460.3916 (neutral)    Calculate m/z:
FormulaC30H52O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Dammarane triterpenoids [PR010608]
PubChem CID9920281
InChIKeyPYXFVCFISTUSOO-VUFVRDRTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)1
5-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,2
1+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
SMILESC1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@@](O)(C)CC/C=C(\C)/C)CC[
C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
501.85Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP7.36Molar
Refractivity
137.22