Structure Database (LMSD)

H H O O H O O HO H OH HO
Common Name
22-epi-Hippurin-1
Systematic Name
(22S)-1α-acetoxy-5α-furospirostan-3α,11β,20R-triol
Synonyms
LM ID
LMST01090004
Formula
C30H48O7
Exact Mass
Calculate m/z
520.340005
Sum Composition
ST 30:3;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furospirostanols and derivatives [ST0109]

String Representations

InChiKey (Click to copy)
HRJBSUKSBJIMML-JQXFSTGHSA-N
InChi (Click to copy)
InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@H]5[C@@](O)([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)[C@@H]1OC(C)=O)C[C@H](C)C(C)(C)O6)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
185496
PubChem CID
128330

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 6
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 512.29
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.81
Molar Refractivity 139.69

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Updated at
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