(Q105304264)

English

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

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

9,10-secocholestane steroid

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mass

432.323959888 dalton

1 reference

1 reference

inferred from InChIKey

(24S)-1alpha,24,25-trihydroxyvitamin D3

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₄

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canonical SMILES

OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(O)(C)C)CC(O)C1

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isomeric SMILES

C=C1C(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O

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found in taxon

Homo sapiens

1 reference

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/t17-,21-,22-,23+,24+,25-,27-/m1/s1

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InChIKey

WFZKUWGUJVKMHC-LFGNEKGJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WFZKUWGUJVKMHC-LFGNEKGJSA-N

1 reference

(Q105304264)

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

Statements

Identifiers

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