Structure Database (LMSD)

Common Name
Cladiellasterol A
Systematic Name
9,11-dioxo-9,11-seco-5α-ergosta-7-en-3β,6α-diol
Synonyms
LM ID
LMST01031279
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Sum Composition
ST 28:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cladiella krempfi (#1382565)
Anthozoa (#6101)
Uncommon eunicellin-based diterpenoid and 9, 11-secosteroid from the Sanya soft coral Cladiella krempfi: Structure and stereochemistry,
Tetrahedron Letts, 2022

String Representations

InChiKey (Click to copy)
WJIRSXNIUPWBFF-JIZBIFJASA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h14,16-20,22-25,30-31H,7-13,15H2,1-6H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C(=O)C([C@]3([H])CC[C@@]([H])([C@@]3(C)CC=O)[C@]([H])(C)CC[C@H](C)C(C)C)=C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
171119613

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 483.12
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.93
Molar Refractivity 128.98

Admin

Created at
27th Apr 2022
Updated at
27th Apr 2022