(Q106040047)

English

5,6-trans-25-hydroxyvitamin D3

chemical compound

3-hydroxy-3-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

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Statements

type of chemical entity

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chemical compound

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400.334130648 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(5E,7Z)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

1 reference

based on heuristic

inferred from InChI

5-trans-25-hydroxycholecalciferol

1 reference

based on heuristic

inferred from InChI

(5Z,7E)-(3R)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

1 reference

based on heuristic

inferred from InChI

3-epi-25-Hydroxyvitamin D3

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23-,24-,25?,27-/m1/s1

1 reference

ChEBI release 2021-03-01

JWUBBDSIWDLEOM-ZMHTYULMSA-N

1 reference

ChEBI release 2021-03-01

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ChEBI release 2021-03-01

mapping relation type

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ChEBI release 2021-03-01

UniChem compound ID

1 reference

Human Metabolome Database ID

1 reference

based on heuristic

inferred from InChIKey

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