Structure Database (LMSD)

Systematic Name
32,33-dihydroxy-34-methoxy-bacteriohopane-35-ethenolamine
Synonyms
  • Methoxy-ethenolamine bacteriohopanetriol
LM ID
LMPR04000047
Formula
C38H67NO4
Exact Mass
Calculate m/z
601.50701
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

References

Comments
Submitted by Zoë van Kemenade

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
marine sediment metagenome (#412755)
Bacteriohopanepolyols and glycerol dialkyl glycerol tetraethers record Holocene redox regime shifts in a marine inlet in eastern Prydz Bay, Antarctica,
Org Geochem, 2025

String Representations

InChiKey (Click to copy)
ZRFHCEOQJFSUNO-UYIWHPDWSA-N
InChi (Click to copy)
InChI=1S/C38H67NO4/c1-25(10-11-28(40)33(41)29(42-8)24-43-23-22-39)26-14-19-35(4)27(26)15-20-37(6)31(35)12-13-32-36(5)18-9-17-34(2,3)30(36)16-21-38(32,37)7/h22-23,25-33,40-41H,9-21,24,39H2,1-8H3/b23-22+/t25?,26?,27?,28?,29?,30?,31?,32?,33?,35-,36-,37+,38+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@]3(C)CCC4C(C(CCC(C(C(CO/C=C/N)OC)O)O)C)CC[C@]4(C)C3CCC2[C@@]2(C1C(C)(C)CCC2)C

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 647.68
Topological Polar Surface Area 84.94
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 9.22
Molar Refractivity 176.96

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Created at
30th Aug 2024
Updated at
9th Oct 2025