Structure Database (LMSD)

Common Name
22-epi-Hippurin-1
Systematic Name
(22S)-1α-acetoxy-5α-furospirostan-3α,11β,20R-triol
Synonyms
LM ID
LMST01090004
Status
Active
Exact Mass
Calculate m/z
520.340005
Formula
Abbrev


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)
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

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

Taxonomy Information

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

Other Databases

PubChem CID

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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