Structure Database (LMSD)

H O O H HO H OH H
Common Name
Neochlorogenin
Systematic Name
(25S)-5α-spirostan-3β,6α-diol
Synonyms
LM ID
LMST01080020
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
PZNPHSFXILSZTM-UNARIRTPSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,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@]2(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])C[C@H](O)[C@@]2([H])C[C@@H](O)C1)CC[C@H](C)CO6)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum hispidum (#374015)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

PubChem CID
12303066

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 436.66
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.19
Molar Refractivity 121.65

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Updated at
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