Chem
J-GLOBAL ID:201007022237563837
Nikkaji number:J2.802.272G
OPC4-CoA
アデノシン3′-りん酸5′-[二りん酸P2 -[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-[[4-[(1S,2S)-2-[(Z)-2-ペンテニル]-3-オキソシクロペンチル]ブタノイル]チオ]エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
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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:
C35 H56 N7 O18 P3 S
Molecular formula furigana:
C35-H56-N7-O18-P3-S
Molecular weight:
987.850
InChI:
InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1
InChI key:
YYUZYSVPFVOYLB-QXQVKYSUSA-N
SMILES:
CC/C=C\C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n2cnc3c(N)ncnc23)CCC1=O
Systematic name (3):
アデノシン3′-りん酸5′-[二りん酸P2 -[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-[[4-[(1S,2S)-2-[(Z)-2-ペンテニル]-3-オキソシクロペンチル]ブタノイル]チオ]エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({[ヒドロキシ({3-ヒドロキシ-2,2-ジメチル-3-[(2-{[2-({4-[(1S,2S)-3-オキソ-2-[(2Z)-ペンタ-2-エン-1-イル]シクロペンチル]ブタノイル}スルファニル)エチル]カルバモイル}エチル)カルバモイル]プロポキシ})ホスホリル]オキシ})ホスホリル]オキシ}メチル)オキソラン-3-イル]オキシ}ホスホン酸
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Other name (2):
Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2 -[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[4-[(1S,2S)-2-[(Z)-2-pentenyl]-3-oxocyclopentyl]butanoyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
OPC4-CoA
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