Structure database (LMSD)

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LM IDLMSP0504AE01
Common Nametype I B antigen(d18:1/16:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1534.8607 (neutral)    Calculate m/z:
FormulaC72H130N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260644
InChIKeyCVJIAMSRJDYUIG-KSCPYIAGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(8
2)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-60(93)57(90)62(47(37-79)101
-68)102-71-61(94)64(53(86)45(35-77)99-71)104-67-49(73-40(4)80)63(52(85)44(34-76)
97-67)103-72-66(106-69-58(91)55(88)50(83)39(3)96-69)65(54(87)46(36-78)100-72)105
-70-59(92)56(89)51(84)43(33-75)98-70/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,
30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,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+,69+
,70?,71-,72-/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(CCCCCCCCCCCCCCC)=O)[C@](
[H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms106Rings6Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1475.36Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP8.55Molar
Refractivity
390.86