In-Silico Structure Database (LMISSD)

H HO OH OH O N H H H O OH NH 2 H H H
Common Name
Orn-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-ornithine
LM ID
LMST0506A012
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
522.366888
Formula
C29H50N2O6
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

String Representations

InChiKey (Click to copy)
ILAZJIONVQDFKK-KHUVAGFZSA-N
InChi (Click to copy)
InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CCCN)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O

References

Other Databases