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	LMSP0504AF01
Common Name	-
Systematic Name	GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1575.8872 (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	C74H133N3O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260652
InChIKey	JJEDAVUKWMIMHM-OYWUAOQSSA-N
InChI	InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50( 86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)64(49(38-82)10 4-71)105-73-63(97)66(56(90)47(36-80)102-73)107-70-52(76-42(5)84)65(55(89)46(35-7 9)101-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(57(91)48(37-81)103-74) 108-69-51(75-41(4)83)58(92)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85, 87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,44+,45 ?,46?,47?,48?,49?,51?,52?,53+,54-,55+,56-,57-,58+,59?,60+,61-,62?,63?,64+,65+,66 -,67-,68?,69?,70-,71+,72+,73-,74-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@ H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C (CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H] 2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 109 Rings 6 Aromatic Rings 0 Rotatable Bonds 49   van der Waals Molecular Volume 1518.32 Topological Polar Surface Area 554.39 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 8.70 Molar Refractivity 402.46