|
XCA : Summary
Code
|
XCA
|
One-letter code
|
X
|
Molecule name
|
(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
|
Systematic names
|
|
Formula
|
C27 H42 O3
|
Formal charge
|
0
|
Molecular weight
|
414.621 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C |
SMILES
|
CACTVS |
3.370 |
C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C)C |
|
IUPAC InChI | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 |
IUPAC InChI key | NIQOQQMAUFLELB-KMPPVSSLSA-N |
|
wwPDB Information |
Atom count
|
72 (30 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-11-18
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|