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	LMSP0504AD07
Common Name	-
Systematic Name	Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1482.9174 (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	C74H134N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260642
InChIKey	ROUFEVQVXRTRDK-UPPVOCBOSA-N
InChI	InChI=1S/C74H134N2O27/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/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38, 40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/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	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2 O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C @H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 103 Rings 5 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1475.73 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 11.91 Molar Refractivity 392.02