Chem
J-GLOBAL ID:201307082759462156
Nikkaji number:J3.130.113K
2-O-Benzyl-5-O-(phosphonoacetyl)-D-myo-inositol 1,3,4,6-tetraphosphoric acid
2-O-ベンジル-5-O-(ホスホノアセチル)-D-myo-イノシトール1,3,4,6-テトラりん酸
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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:
C15 H25 O22 P5
Molecular formula furigana:
C15-H25-O22-P5
Molecular weight:
712.212
InChI:
InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-
InChI key:
KVXFVNYXADEMDE-FYYZZUKCSA-N
SMILES:
OP(=O)(O)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
Systematic name (3):
2-O-ベンジル-5-O-(ホスホノアセチル)-D-myo-イノシトール1,3,4,6-テトラりん酸
{[(1S,2S,3r,4R,5R,6s)-3-(ベンジルオキシ)-6-[(2-ホスホノアセチル)オキシ]-2,4,5-トリス(ホスホノオキシ)シクロヘキシル]オキシ}ホスホン酸
{[(1S,2S,3r,4R,5R,6s)-3-(benzyloxy)-6-[(2-phosphonoacetyl)oxy]-2,4,5-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Other name (1):
2-O-Benzyl-5-O-(phosphonoacetyl)-D-myo-inositol 1,3,4,6-tetraphosphoric acid
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