(Q27131557)

CHEBI:62044 (English)

(20S)-20-(carboxymethyl)oxypregn-4-en-3-one

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₃H₃₄O₄

1 reference

CHEBI:62044 (English)

7 October 2016

canonical SMILES

CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OCC(=O)O

1 reference

CHEBI:62044 (English)

7 October 2016

isomeric SMILES

C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O

1 reference

CHEBI:62044 (English)

InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1

7 October 2016

Identifiers

InChI

1 reference

CHEBI:62044 (English)

VUKWZNZHAKAFNU-LBPUPLFVSA-N

7 October 2016

InChIKey

2 references

CHEBI:62044 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

{[(20R)-3-Oxopregn-4-en-20-yl]oxy}acetic acid (English)

7 October 2016

1 reference

CHEBI:62044 (English)

7 October 2016

ChEBI ID

62044

mapping relation type

2 references

(20R)-20-(carboxymethyl)oxypregn-4-en-3-one (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1

1 reference

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

153190