In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP0504AC04
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1456.9018 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C72H132N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260631
InChIKey	IPKGZIHYONCFRB-QFUOYYPFSA-N
InChI	InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3 8-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59( 87)64(50(41-77)97-69)98-72-63(91)67(56(84)49(40-76)95-72)101-68-53(73-45(4)79)66 (100-71-61(89)58(86)55(83)48(39-75)94-71)65(51(42-78)96-68)99-70-60(88)57(85)54( 82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73, 79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57?,58-,59+,60 -,61?,62?,63?,64+,65+,66+,67-,68-,69+,70+,71-,72-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O )[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)C CCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 101 Rings 5 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1443.77 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 11.35 Molar Refractivity 382.88