Structure database (LMSD)

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LM IDLMST01090004
Common Name22-epi-Hippurin-1
Systematic Name(22S)-1α-acetoxy-5α-furospirostan-3α,11β,20R-triol
Synonyms-
Exact Mass
520.3400 (neutral)    Calculate m/z:
FormulaC30H48O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurospirostanols and derivatives [ST0109]
PubChem CID128330
InChIKeyHRJBSUKSBJIMML-JQXFSTGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms37Rings6Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
512.29Topological Polar
Surface Area
109.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP5.81Molar
Refractivity
139.69