Structure Database (LMSD)

Common Name
Convallagenin A
Systematic Name
(25S)-spirostan-1β,3β,5β-triol
Synonyms
LM ID
LMST01080034
Status
Active
Exact Mass
Calculate m/z
448.318875
Formula
C27H44O5
Abbrev
ST 27:2;O5
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]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
ZUAUXYWVXMTADI-ZRUUGFNHSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)C[C@]2(O)[C@@](C)([C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC2)CC[C@H](C)CO6)C)[C@@H]1O

References

Reference
STEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Convallaria keiskei (#182176)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

KEGG ID
C08890
CHEBI ID
3862
PubChem CID
441880

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 445.45
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.60
Molar Refractivity 123.62

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