Structure Database (LMSD)

Systematic Name
35-amino-32,33-dihydroxy-bacteriohopane-34-acetate
Synonyms
  • O-acetylated aminotriol
LM ID
LMPR04000045
Formula
C37H65NO4
Exact Mass
Calculate m/z
587.49136
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)
DVFGBZRRQQZOLC-KCUHEWRUSA-N
InChi (Click to copy)
InChI=1S/C37H65NO4/c1-23(10-11-27(40)32(41)28(22-38)42-24(2)39)25-14-19-34(5)26(25)15-20-36(7)30(34)12-13-31-35(6)18-9-17-33(3,4)29(35)16-21-37(31,36)8/h23,25-32,40-41H,9-22,38H2,1-8H3/t23?,25?,26?,27?,28?,29?,30?,31?,32?,34-,35-,36+,37+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@]3(C)CCC4C(C(CCC(O)C(O)C(OC(C)=O)CN)C)CC[C@]4(C)C3CCC2[C@@]2(C1C(C)(C)CCC2)C

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 630.38
Topological Polar Surface Area 92.78
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 8.65
Molar Refractivity 171.49

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