(Q82904947)

English

2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-hept-5-enoic acid

1 reference

based on heuristic

inferred from SMILES

mass

484.31887450799985 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₄O₅

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C=C(C)C1CC=C2C(=CCC3(C)C(C(CCC=C(C)C)C(=O)O)C(O)CC23C)C1(C)CCC(=O)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H](C(CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20?,21-,24+,26-,28-,29+,30-/m0/s1

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InChIKey

NXAZWYWJZDFISF-RWENVMIDSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

NXAZWYWJZDFISF-RWENVMIDSA-N

ChEBI ID

228338

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20?,21-,24+,26-,28-,29+,30-/m0/s1

1 reference

1 reference

matched by identifier from

InChIKey

NXAZWYWJZDFISF-RWENVMIDSA-N

DSSTOX compound identifier

DTXCID101358570

0 references

Probes And Drugs ID

PD158884

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(Q82904947)

2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

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