Structure Database (LMSD)

Common Name
bayogenin 3-O-cellobioside
Systematic Name
3β-[O-β-D-glucopyranosyl-(1->4)-β-D-glucopyranosyloxy]-2β,23-dihydroxyolean-12-en-28-oic acid
Synonyms
  • Bayogenin 3-O-cellobioside
LM ID
LMPR0106150009
Formula
C42H68O15
Exact Mass
Calculate m/z
812.455825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
GQPGGSOQFNPVJI-XXRVHFCASA-N
InChi (Click to copy)
InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3([H])[C@](C)(CO)[C@H]([C@@H](O)C[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])CC(CC[C@@]3(CC[C@@]21C)C(=O)O)(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](CO)O1

References

Other Databases

KEGG ID
C08932
CHEBI ID
2999
PubChem CID
56940676

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 775.21
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 5.12
Molar Refractivity 208.36

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Created at
-
Updated at
11th Sep 2021