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	LMSP0506AK02
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1619.9134 (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	C76H137N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261893
InChIKey	POHTZEAMWRVSHU-OYWGFSOWSA-N
InChI	InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-4 4(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)62(96)68(50(39 -84)107-73)110-76-66(100)70(112-75-65(99)69(57(91)48(37-82)105-75)111-72-53(77-4 2(3)85)59(93)55(89)46(35-80)103-72)58(92)51(108-76)41-102-71-54(78-43(4)86)60(94 )67(49(38-83)106-71)109-74-63(97)61(95)56(90)47(36-81)104-74/h31,33,44-51,53-76, 80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-, 45+,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-,73+,74-,75?,76-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](OC( CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H] 2O)O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC CC)C(O)[C@H]2O)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 112 Rings 6 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1561.71 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 8.73 Molar Refractivity 413.60