In-Silico Structure Database (LMISSD)

OH O HO O OH OH HO HO O OH O OH O HO O O N H NH HO O O OH O OH O OH O HO O O O OH OH HO HO O OH HO HO O O OH O HO OH O OH N H HO O H NH O OH H O O OH O HO O OH NH HO O O OH HO OH HO O O OH OH O O OH NH HO O O
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505BT06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
3151.540889
Formula
C138H242N6O73
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
RPTGQLVUCYWGJK-BCRPETGHSA-N
InChi (Click to copy)
InChI=1S/C138H242N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-82(163)144-66(67(162)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-190-130-108(184)104(180)119(79(57-156)204-130)212-136-109(185)120(91(167)71(49-148)198-136)213-127-85(141-63(5)159)99(175)117(77(55-154)201-127)210-137-113(189)124(95(171)81(206-137)60-192-126-84(140-62(4)158)97(173)115(75(53-152)200-126)208-134-110(186)121(92(168)72(50-149)196-134)216-132-106(182)102(178)89(165)69(47-146)194-132)215-129-87(143-65(7)161)100(176)118(78(56-155)203-129)211-138-112(188)123(94(170)80(205-138)59-191-125-83(139-61(3)157)96(172)114(74(52-151)199-125)207-131-105(181)101(177)88(164)68(46-145)193-131)214-128-86(142-64(6)160)98(174)116(76(54-153)202-128)209-135-111(187)122(93(169)73(51-150)197-135)217-133-107(183)103(179)90(166)70(48-147)195-133/h42,44,66-81,83-138,145-156,162,164-189H,8-41,43,45-60H2,1-7H3,(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,163)/b44-42+/t66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,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](OC(CO)[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]1O)OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(O)[C@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)OC(CO)[C@@H]3O)C(NC(C)=O)[C@H]2O)C(O)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2NC(C)=O)[C@H]1O

References

Other Databases

PubChem CID
44261337

Calculated Physicochemical Properties

Heavy Atoms 217
Rings 14
Aromatic Rings 0
Rotatable Bonds 87
Van der Waals Molecular Volume 2912.11
Topological Polar Surface Area 1250.99
Hydrogen Bond Donors 45
Hydrogen Bond Acceptors 73
logP 8.61
Molar Refractivity 770.79