Structure database (LMSD)

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LM IDLMSP0504AE07
Common Nametype I B antigen(d18:1/24:1(15Z))
Systematic NameGalα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1644.9702 (neutral)    Calculate m/z:
FormulaC80H144N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260650
InChIKeyCNMWSAPVYBNGOM-YSFQERQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3
6-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68
(101)65(98)70(55(45-87)109-76)110-79-69(102)72(61(94)53(43-85)107-79)112-75-57(8
1-48(4)88)71(60(93)52(42-84)105-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-7
7)73(62(95)54(44-86)108-80)113-78-67(100)64(97)59(92)51(41-83)106-78/h19-20,37,3
9,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)
/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60+,61-,62-,63?,64-
,65+,66-,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,77+,78?,79-,80-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C
@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[
C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCC
CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms114Rings6Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1611.12Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP11.45Molar
Refractivity
427.71