Structure database (LMSD)

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LM IDLMPR0106160001
Common NameAcinospesigenin A
Systematic Name-
Synonyms-
Exact Mass
530.3607 (neutral)    Calculate m/z:
FormulaC32H50O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxerane, multiflorane, glutinane and friedelane triterpenoids [PR010616]
PubChem CID42608289
InChIKeyJJFCAFYUQNMBBV-PGHFESOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22?,23+,24+,25?,28+,29+,30-,31+,32-/m1/s1
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SMILES
C1C[C@]2(C)C3[C@H](O)C[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C(=O)O)CC=C4[C@]3(C)CCC2[C@@](CO)(C)[C@H]1OC(=O)C
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StatusActive
ReferencesNat. Prod. Rep., 2005, 22, 487-503.
Calculated physicochemical properties (?):
 Heavy Atoms38Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
545.18Topological Polar
Surface Area
104.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP6.61Molar
Refractivity
146.54