Alpha-neu5ac-(2->3)-beta-d-gal-(1->3)-beta-d-galnac-(1->4)-[alpha-neu5ac-(2->3)]-beta-d-gal-(1->4)-beta-d-glc-(1<->1')-cer(d18:1/16:0)

Structural Information

Molecular Formula

C₈₂H₁₄₄N₄O₃₉

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(101)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-65(107)64(106)68(54(40-91)117-76)119-78-67(109)74(125-82(80(112)113)35-49(98)58(84-44(4)94)72(123-82)61(103)51(100)37-88)69(55(41-92)118-78)120-75-59(85-45(5)95)70(62(104)52(38-89)115-75)121-77-66(108)73(63(105)53(39-90)116-77)124-81(79(110)111)34-48(97)57(83-43(3)93)71(122-81)60(102)50(99)36-87/h30,32,46-55,57-78,87-92,96-100,102-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,101)(H,110,111)(H,112,113)/b32-30+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1

InChIKey

DOJNPEGQAGROHH-JIILTNDZSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 118796872