(5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene

Synonyms: 3-Deoxyvitamin D3, "(5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene"

Source: 3-deoxyvitamin D3 is an anti-inflammatory metabolite.

Identifiers:

IUPAC Name: (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CAS Number: n/a
PubChem ID: 24779628
InChiKey: FXKMDILIEQILCA-VDVRBEGSSA-N
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CCCCC3=C)C

Structural Properties:

Molecular Formula: C₂₇H₄₄
Molecular Weight: 368,600

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 27

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure