Structure database (LMSD)

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LM IDLMSP0504AD02
Common Nametype I H antigen(d18:1/18:0)
Systematic NameFucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1400.8392 (neutral)    Calculate m/z:
FormulaC68H124N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260637
InChIKeyDRHNBWYNLISFHZ-VFCAROLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-4
2(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)56(84)60(47(38-
74)93-65)94-67-59(87)62(53(81)46(37-73)91-67)96-64-49(69-41(4)75)61(52(80)45(36-
72)90-64)95-68-63(55(83)51(79)44(35-71)92-68)97-66-57(85)54(82)50(78)40(3)89-66/
h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b
33-31+/t40?,42-,43+,44?,45?,46?,47?,49?,50+,51-,52+,53-,54?,55-,56+,57-,58?,59?,
60+,61+,62-,63?,64-,65+,66+,67-,68-/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)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)
C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms97Rings5Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1374.57Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP9.79Molar
Refractivity
364.41