Chem
J-GLOBAL ID:200907081561041482   Nikkaji number:J2.080.275H

3-O-[N-[[N-[(N-Glycoloyl-9-O-methyl-α-neuraminosyloxy)acetyl]-9-O-methyl-α-neuraminosyloxy]acetyl]-9-O-methyl-α-neuraminosyl]-D-myo-inositol 1-[phosphoric acid (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-4-hexadecenyl] ester

3-O-[N-[[N-[(N-グリコロイル-9-O-メチル-α-ノイラミノシルオキシ)アセチル]-9-O-メチル-α-ノイラミノシルオキシ]アセチル]-9-O-メチル-α-ノイラミノシル]-D-myo-イノシトール1-[りん酸(2S,3R,4E)-2-(ドコサノイルアミノ)-3-ヒドロキシ-4-ヘキサデセニル]
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C80H143N4O38P
Molecular formula furigana: C80-H143-N4-O38-P
Molecular weight: 1799.988
InChI: InChI=1S/C80H143N4O38P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-56(93)81-48(49(86)36-34-32-30-28-26-17-15-13-11-9-7-2)42-117-123(110,111)122-74-68(102)66(100)67(101)73(69(74)103)121-80(77(108)109)40-52(89)62(72(120-80)65(99)55(92)45-114-5)84-59(96)47-116-79(76(106)107)39-51(88)61(71(119-79)64(98)54(91)44-113-4)83-58(95)46-115-78(75(104)105)38-50(87)60(82-57(94)41-85)70(118-78)63(97)53(90)43-112-3/h34,36,48-55,60-74,85-92,97-103H,6-33,35,37-47H2,1-5H3,(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/b36-34+/t48-,49+,50-,51-,52-,53+,54+,55+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74-,78+,79+,80-/m0/s1
InChI key: OMFUMHRROXQONC-LHRJRGAASA-N
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@]2(C[C@H](O)[C@@H](NC(=O)CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO[C@@]4(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O4)[C@H](O)[C@H](O)COC)C(=O)O)[C@@H](O3)[C@H](O)[C@H](O)COC)C(=O)O)[C@@H](O2)[C@H](O)[C@H](O)COC)C(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCC
Systematic name  (3):
  • 3-O-[N-[[N-[(N-グリコロイル-9-O-メチル-α-ノイラミノシルオキシ)アセチル]-9-O-メチル-α-ノイラミノシルオキシ]アセチル]-9-O-メチル-α-ノイラミノシル]-D-myo-イノシトール1-[りん酸(2S,3R,4E)-2-(ドコサノイルアミノ)-3-ヒドロキシ-4-ヘキサデセニル]
  • (2S,4S,5R,6R)-5-(2-{[(2R,4S,5R,6R)-2-カルボキシ-5-(2-{[(2R,4S,5R,6R)-2-カルボキシ-6-[(1R,2R)-1,2-ジヒドロキシ-3-メトキシプロピル]-4-ヒドロキシ-5-(2-ヒドロキシアセトアミド)オキサン-2-イル]オキシ}アセトアミド)-6-[(1R,2R)-1,2-ジヒドロキシ-3-メトキシプロピル]-4-ヒドロキシオキサン-2-イル]オキシ}アセトアミド)-6-[(1R,2R)-1,2-ジヒドロキシ-3-メトキシプロピル]-2-{[(1R,2R,3S,4R,5S,6S)-3-[({[(2S,3R,4E)-2-ドコサンアミド-3-ヒドロキシヘキサデカ-4-エン-1-イル]オキシ}(ヒドロキシ)ホスホリル)オキシ]-2,4,5,6-テトラヒドロキシシクロヘキシル]オキシ}-4-ヒドロキシオキサン-2-カルボン酸
  • (2S,4S,5R,6R)-5-(2-{[(2R,4S,5R,6R)-2-carboxy-5-(2-{[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-methoxypropyl]-4-hydroxy-5-(2-hydroxyacetamido)oxan-2-yl]oxy}acetamido)-6-[(1R,2R)-1,2-dihydroxy-3-methoxypropyl]-4-hydroxyoxan-2-yl]oxy}acetamido)-6-[(1R,2R)-1,2-dihydroxy-3-methoxypropyl]-2-{[(1R,2R,3S,4R,5S,6S)-3-[({[(2S,3R,4E)-2-docosanamido-3-hydroxyhexadec-4-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]-2,4,5,6-tetrahydroxycyclohexyl]oxy}-4-hydroxyoxane-2-carboxylic acid
Other name (1):
  • 3-O-[N-[[N-[(N-Glycoloyl-9-O-methyl-α-neuraminosyloxy)acetyl]-9-O-methyl-α-neuraminosyloxy]acetyl]-9-O-methyl-α-neuraminosyl]-D-myo-inositol 1-[phosphoric acid (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-4-hexadecenyl] ester
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