(Q105029642)

English

(1S,2S,5S)-2-[(1S)-1-carboxy-2-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)ethyl]-5-methylcyclopentane-1-carboxylic acid

chemical compound

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subclass of

2-[1-carboxy-2-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

602.2210705159999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

1 reference

(1R,2S,5S)-2-[(1S)-1-carboxy-2-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₈O₁₅

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canonical SMILES

O=C(O)C(COC(=O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1=CC)C(=O)OC)C3CCC(C)C3C(=O)O

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isomeric SMILES

C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H](C(=O)O)[C@H]1CC[C@H](C)[C@@H]1C(=O)O

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Identifiers

InChI

InChI=1S/C27H38O15/c1-4-12-14(7-18(29)39-9-15(23(33)34)13-6-5-11(2)19(13)24(35)36)16(25(37)38-3)10-40-26(12)42-27-22(32)21(31)20(30)17(8-28)41-27/h4,10-11,13-15,17,19-22,26-28,30-32H,5-9H2,1-3H3,(H,33,34)(H,35,36)/b12-4+/t11-,13+,14-,15+,17+,19-,20+,21-,22+,26-,27-/m0/s1

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InChIKey

HKHBHJCGEATJFY-UIVFVKHESA-N

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PubChem CID

11968448

1 reference

based on heuristic

inferred from InChIKey

1 reference

(Q105029642)

(1S,2S,5S)-2-[(1S)-1-carboxy-2-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)ethyl]-5-methylcyclopentane-1-carboxylic acid

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