Structure Database (LMSD)

Systematic Name
35-amino-32,33-dihydroxy-bacteriohop-31-ene-34-formate
Synonyms
  • Delta-SC-O formylated aminotriol
LM ID
LMPR04000042
Formula
C36H61NO4
Exact Mass
Calculate m/z
571.46006
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)
JATWYUANSCAINE-WLFUBGJMSA-N
InChi (Click to copy)
InChI=1S/C36H61NO4/c1-23(9-10-26(39)31(40)27(21-37)41-22-38)24-13-18-33(4)25(24)14-19-35(6)29(33)11-12-30-34(5)17-8-16-32(2,3)28(34)15-20-36(30,35)7/h10,22-25,27-31,39-40H,8-9,11-21,37H2,1-7H3/b26-10-/t23?,24?,25?,27?,28?,29?,30?,31?,33-,34-,35+,36+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@]3(C)CCC4C(C(C/C=C(\O)/C(O)C(OC=O)CN)C)CC[C@]4(C)C3CCC2[C@@]2(C1C(C)(C)CCC2)C

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 610.44
Topological Polar Surface Area 92.78
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 8.66
Molar Refractivity 166.45

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Created at
30th Aug 2024
Updated at
30th Aug 2024