Structure Database (LMSD)

Systematic Name
32,33,34,35-tetrahydroxy-bacteriohop-31-ene
Synonyms
  • Delta-SC-bacteriohopanetriol
LM ID
LMPR04000048
Formula
C35H60O4
Exact Mass
Calculate m/z
544.449161
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)
NJAHLHGEIJVUIR-OJLNXBAJSA-N
InChi (Click to copy)
InChI=1S/C35H60O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h10,22-24,26-30,36-39H,8-9,11-21H2,1-7H3/b25-10-/t22?,23?,24?,26?,27?,28?,29?,30?,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@]3(C)CCC4C(C(C/C=C(\O)/C(O)C(O)CO)C)CC[C@]4(C)C3CCC2[C@@]2(C1C(C)(C)CCC2)C

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 584.78
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 8.52
Molar Refractivity 159.55

Admin

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