Structure database (LMSD)

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LM IDLMSP0504AD05
Common Nametype I H antigen(d18:1/24:0)
Systematic NameFucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1484.9331 (neutral)    Calculate m/z:
FormulaC74H136N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260640
InChIKeyMNFAYBFJLUHVGT-RASGMCGRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C74H136N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3
6-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(
92)62(90)66(53(44-80)99-71)100-73-65(93)68(59(87)52(43-79)97-73)102-70-55(75-47(
4)81)67(58(86)51(42-78)96-70)101-74-69(61(89)57(85)50(41-77)98-74)103-72-63(91)6
0(88)56(84)46(3)95-72/h37,39,46,48-53,55-74,77-80,82,84-93H,5-36,38,40-45H2,1-4H
3,(H,75,81)(H,76,83)/b39-37+/t46?,48-,49+,50?,51?,52?,53?,55?,56+,57-,58+,59-,60
?,61-,62+,63-,64?,65?,66+,67+,68-,69?,70-,71+,72+,73-,74-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
CC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms103Rings5Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1478.37Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP12.13Molar
Refractivity
392.12