Structure database (LMSD)

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LM IDLMPR0106150038
Common Namequillaic acid α-L-Arap-(1->4)-α-L-Arap-(1->3)-β-D-Xylp-(1->4)-α-L-Rhap-(1->2)-
β-D-fucopyranosyl ester
Systematic Nameα-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl-(1->3)-β-D-xylopyranosyl-(1-
>4)-6-deoxy-α-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3β,16α)-3,16-dihydroxy-23,
28-dioxoolean-12-en-28-yl]-β-D-galactopyranose
Synonyms-
Exact Mass
1174.5771 (neutral)    Calculate m/z:
FormulaC57H90O25
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID16082057
CHEBI ID66290
InChIKeyOFOINNASBFYBOI-NJDMZDQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C57H90O25/c1-23-34(63)37(66)45(81-49-41(70)38(67)43(24(2)77-49)79-48-42
(71)44(28(60)20-74-48)80-47-40(69)36(65)29(21-75-47)78-46-39(68)35(64)27(59)19-7
3-46)50(76-23)82-51(72)57-16-15-52(3,4)17-26(57)25-9-10-31-53(5)13-12-32(61)54(6
,22-58)30(53)11-14-55(31,7)56(25,8)18-33(57)62/h9,22-24,26-50,59-71H,10-21H2,1-8
H3/t23-,24+,26+,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,
43+,44+,45-,46+,47+,48+,49+,50+,53+,54+,55-,56-,57-/m1/s1
SMILESO([C@@]1(OC[C@H](O)[C@H](O)[C@H]1O)[H])[C@H]1CO[C@]([H])([C@@H]([C@H]1O)O)O[C@H]
1[C@@H](CO[C@]([H])([C@@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@H]([C@H]([C@@
H](C)O[C@H]2OC([C@]23CCC(C[C@@]2([H])C2[C@@](C)(C[C@H]3O)[C@@]3(C)[C@]([H])(CC=2
)[C@]2(C)[C@@]([H])(CC3)[C@@]([C@@H](O)CC2)(C=O)C)(C)C)=O)O)O)[C@@H]([C@@H]1O)O)
O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms82Rings10Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
1082.89Topological Polar
Surface Area
399.78Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
25
 logP5.64Molar
Refractivity
290.13