Structure Database (LMSD)

Common Name
Clathroid B
Systematic Name
12β,15β-dihydroxypregna-4,6-diene-3,20-dione
Synonyms
LM ID
LMST02030243
Status
Active
Exact Mass
Calculate m/z
344.19876
Formula
C21H28O4
Abbrev
ST 21:4;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
YKHUQPRVWWUXTL-FKGJNOFZSA-N
InChi (Click to copy)
InChI=1S/C21H28O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h4-5,8,14-19,24-25H,6-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]([H])(C(=O)C)[C@@]1(C)[C@H](O)C[C@]1([H])[C@@]3(C)CCC(=O)C=C3C=C[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clathria (#81539)
Demospongiae (#6042)
Anti-inflammatory pregnane-type steroid derivatives clathroids A-B from the marine Microcionidae sponge Clathria (Thalysias) vulpina: Prospective duel inhibitors of pro-inflammatory cyclooxygenase-2 and 5-lipoxygenase.,
Steroids, 2021
Pubmed ID: 33971206

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 347.02
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.01
Molar Refractivity 94.59

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Created at
13th May 2021
Updated at
26th May 2021