Structure Database (LMSD)

Common Name
16-Oxolycoclavanol
Systematic Name
3α,21β,24-trihydroxy-14-serraten-16-one
Synonyms
LM ID
LMPR0106230003
Status
Active
Exact Mass
Calculate m/z
472.35526
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QLFHDTVFRVKLCZ-ANGLHQKGSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])C(=O)C=C4C[C@]3(C)CC[C@@]2([H])[C@@](C)(CO)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycopodium clavatum (#3252)
Lycopodiopsida (#1521260)
16- Oxoserratriol and 16- Oxolycoclavanol : Lycopodium Triterpenoids,
J. Chem. Soc. D, 1970

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.15
Molar Refractivity 135.43

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Created at
-
Updated at
15th Sep 2021