Halymecin B
PubChem CID
10653493
Structure
Molecular Formula
Synonyms
- Halymecin B
- (3R,5R)-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-hydroxy-5-[(3R,5R)-5-hydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxydecanoyl]oxy-3-hydroxydecanoic acid
- (3R,5R)-5-(((3R,5R)-3-(acetyloxy)-5-(((3R,5R)-3-hydroxy-5-(((3R,5R)-5-hydroxy-3-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)decanoyl)oxy)decanoyl)oxy)decanoyl)oxy)-3-hydroxydecanoate
- (3R,5R)-5-((3R,5R)-3-acetyloxy-5-((3R,5R)-3-hydroxy-5-((3R,5R)-5-hydroxy-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxydecanoyl)oxydecanoyl)oxydecanoyl)oxy-3-hydroxydecanoic acid
- (3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-3-hydroxy-5-{[(3R,5R)-5-hydroxy-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}decanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoate
Molecular Weight
967.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-18
Description
Halymecin B is a glycolipid.
Halymecin B has been reported in Fusarium with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(3R,5R)-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-hydroxy-5-[(3R,5R)-5-hydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxydecanoyl]oxy-3-hydroxydecanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C48H86O19/c1-6-10-14-18-32(51)22-38(66-48-47(61)46(60)45(59)40(30-49)67-48)28-43(57)64-36(20-16-12-8-3)24-34(53)26-42(56)65-37(21-17-13-9-4)27-39(62-31(5)50)29-44(58)63-35(19-15-11-7-2)23-33(52)25-41(54)55/h32-40,45-49,51-53,59-61H,6-30H2,1-5H3,(H,54,55)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,45-,46+,47+,48-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NOMDKESBADZKCR-WYFDDTMZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCC[C@H](C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O)O)OC(=O)C)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C48H86O19
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Halymecin B
- (3R,5R)-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-hydroxy-5-[(3R,5R)-5-hydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxydecanoyl]oxy-3-hydroxydecanoic acid
- (3R,5R)-5-(((3R,5R)-3-(acetyloxy)-5-(((3R,5R)-3-hydroxy-5-(((3R,5R)-5-hydroxy-3-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)decanoyl)oxy)decanoyl)oxy)decanoyl)oxy)-3-hydroxydecanoate
- (3R,5R)-5-((3R,5R)-3-acetyloxy-5-((3R,5R)-3-hydroxy-5-((3R,5R)-5-hydroxy-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxydecanoyl)oxydecanoyl)oxydecanoyl)oxy-3-hydroxydecanoic acid
- (3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-3-hydroxy-5-{[(3R,5R)-5-hydroxy-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}decanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoate
- CHEBI:205654
- 167173-81-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
967.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
43
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
966.57633051 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
966.57633051 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
303 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1370
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
13
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 2019.01.04)
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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
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Halymecin Bhttps://www.wikidata.org/wiki/Q77514126LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench
- WikidataHalymecin Bhttps://www.wikidata.org/wiki/Q77514126
- PubChem
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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