Structure Database (LMSD)

H H HO H HO O OH OH OH OH
Common Name
makisterone B
Systematic Name
(22R)-2β,3β,14,20,22,26-hexahydroxy-5β-campest-7-en-6-one
Synonyms
  • Makisterone B
LM ID
LMST01031017
Formula
C28H46O7
Exact Mass
Calculate m/z
494.324355
Sum Composition
ST 28:2;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZJISPMMPECVLMY-CSUDGKPCSA-N
InChi (Click to copy)
InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H](O)C[C@@H](C)C(CO)C)CC[C@]13O

References

Other Databases

KEGG ID
C08829
CHEBI ID
27620
PubChem CID
441830

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 499.77
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.67
Molar Refractivity 134.15

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Updated at
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