15beta-Hydroxycalactin
PubChem CID
44584285
Structure
Molecular Formula
Synonyms
- 15beta-hydroxycalactin
- (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosane-14-carbaldehyde
- (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
- 15b-Hydroxycalactin
- CHEMBL505598
Molecular Weight
548.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2010-01-26
- Modify:2024-12-27
Description
15beta-Hydroxycalactin has been reported in Asclepias linaria and Asclepias curassavica with data available.
Chemical Structure Depiction
(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28-,29+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ZABRUXSLNOYHLJ-BEFXFXSTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5([C@@H](C[C@@H]6C7=CC(=O)OC7)O)O)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C29H40O10
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 15beta-hydroxycalactin
- (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosane-14-carbaldehyde
- (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
- 15b-Hydroxycalactin
- CHEMBL505598
- 159406-83-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
548.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
548.26214747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
548.26214747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
152Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1090
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
14
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cardanolides and derivatives [ST0112]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPS15beta-hydroxycalactinhttps://lipidmaps.org/databases/lmsd/LMST01120049Lipid Classificationhttps://www.lipidmaps.org/
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/15beta-Hydroxycalactinhttps://www.wikidata.org/wiki/Q105369731LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- Metabolomics Workbench15beta-hydroxycalactinhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=140241
- Wikidata15beta-Hydroxycalactinhttps://www.wikidata.org/wiki/Q105369731
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS