(Q76856649)

English

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

472.1580763359998 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

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C₂₁H₂₈O₁₂

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canonical SMILES

O=C(C=Cc1ccccc1)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@@H]([C@H]([C@@H](O3)CO)O)O)CO)O)O)O

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Identifiers

InChI

InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13+,15+,16-,17-,18+,19+,20+,21+/m0/s1

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InChIKey

ASHAUBLELZYXKD-GASGSQLSSA-N

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PubChem CID

131750841

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matched by identifier from

InChIKey

ASHAUBLELZYXKD-GASGSQLSSA-N

ChEBI ID

172700

mapping relation type

exact match

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stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13+,15+,16-,17-,18+,19+,20+,21+/m0/s1

1 reference

Human Metabolome Database ID

HMDB0029281

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ASHAUBLELZYXKD-GASGSQLSSA-N

(Q76856649)

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

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