In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502BF04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1634.949493
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
UPDGPYSHRUGECU-IYAHPUCPSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-64(98)61(95)68(52(42-85)107-74)109-76-65(99)62(96)69(53(43-86)108-76)110-77-66(100)71(58(92)50(40-83)105-77)112-73-55(79-45(3)87)70(57(91)49(39-82)103-73)111-78-67(101)72(59(93)51(41-84)106-78)113-75-63(97)60(94)56(90)48(38-81)104-75/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,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+,75?,76-,77?,78-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
113
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1587.95
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.15
Molar Refractivity
420.47