Kdo2-lipid A

CAS Registry Number®

123621-04-5
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CAS Name

Kdo2-lipid A

Molecular Formula

C110H202N2O39P2

Molecular Mass

2238.72

Cite this Page

Kdo2-lipid A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=123621-04-5 (retrieved 2024-09-09) (CAS RN: 123621-04-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1

InChIKey

InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-N

SMILES

O(C(C[C@H](OC(CCCCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@@H]1[C@@H](NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@H](OC[C@@H]2[C@@H](O)[C@H](OC(C[C@@H](CCCCCCCCCCC)O)=O)[C@@H](NC(C[C@@H](CCCCCCCCCCC)O)=O)[C@@H](OP(=O)(O)O)O2)O[C@H](CO[C@]3(C(O)=O)C[C@@H](O[C@@]4(C(O)=O)O[C@]([C@@H](CO)O)([C@H](O)[C@H](O)C4)[H])[C@@H](O)[C@@]([C@@H](CO)O)(O3)[H])[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(OC(CC(=O)OC1C(OP(=O)(O)O)C(OC(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)C1NC(=O)CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)COC3(OC(C(O)CO)C(O)C(OC4(OC(C(O)CO)C(O)C(O)C4)C(=O)O)C3)C(=O)O)CCCCCCCCCCC)CCCCCCCCCCCCC

Other Names for this Substance

  • α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranosonosyl-(2→4)-O-3-deoxy-α-D-manno-2-octulopyranosonosyl-(2→6)-O-2-deoxy-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[(3R)-1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl-(1→6)-2-deoxy-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 1-(dihydrogen phosphate) 3-[(3R)-3-hydroxytetradecanoate]
  • α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranosonosyl-(2→4)-O-3-deoxy-α-D-manno-2-octulopyranosonosyl-(2→6)-O-2-deoxy-2-[[1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl-(1→6)-2-deoxy-2-[(3-hydroxy-1-oxotetradecyl)amino]-, 1-(dihydrogen phosphate) 3-(3-hydroxytetradecanoate), [2(R),3(R),6[2(R),3(R)]]-
  • Re-LPS
  • Kdo2-lipid A

Deleted or Replaced CAS Registry Numbers

131143-21-0, 305329-26-4, 402731-37-7, 177532-92-2