In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505BU03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
3229.499814
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
OSAATDFRSWKRIH-WIKDICNKSA-N
InChi (Click to copy)
InChI=1S/C138H240N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-78(164)144-61(62(163)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)53-193-129-105(186)101(182)117(75(52-157)208-129)216-136-106(187)118(87(168)66(43-148)202-136)217-126-81(141-58(5)160)96(177)115(73(50-155)205-126)214-137-111(192)123(92(173)77(209-137)55-195-125-80(140-57(4)159)94(175)113(71(48-153)204-125)212-134-108(189)120(89(170)68(45-150)200-134)221-131-103(184)99(180)85(166)64(41-146)197-131)219-128-83(143-60(7)162)97(178)116(74(51-156)207-128)215-138-110(191)122(218-127-82(142-59(6)161)95(176)114(72(49-154)206-127)213-135-109(190)121(90(171)69(46-151)201-135)222-132-104(185)100(181)86(167)65(42-147)198-132)91(172)76(210-138)54-194-124-79(139-56(3)158)93(174)112(70(47-152)203-124)211-133-107(188)119(88(169)67(44-149)199-133)220-130-102(183)98(179)84(165)63(40-145)196-130/h36,38,61-77,79-138,145-157,163,165-192H,8-35,37,39-55H2,1-7H3,(H,139,158)(H,140,159)(H,141,160)(H,142,161)(H,143,162)(H,144,164)/b38-36+/t61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98-,99-,100-,101+,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122-,123-,124+,125+,126-,127-,128-,129+,130-,131-,132?,133-,134-,135-,136-,137-,138-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2[C@H](O)C(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)O[C@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)OC(CO)[C@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)C2O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
222
Rings
15
Aromatic Rings
0
Rotatable Bonds
84
Van der Waals Molecular Volume
2943.70
Topological Polar Surface Area
1332.21
Hydrogen Bond Donors
48
Hydrogen Bond Acceptors
78
logP
5.81
Molar Refractivity
778.78