Trichodermic acid B
PubChem CID
101583710
Structure
Molecular Formula
Synonyms
- Trichodermic acid B
- CHEBI:202581
- (2E,4E)-5-[(1R,4S,4aS,6R,7S,8S,8aS)-4,7-dihydroxy-2,6,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoic acid
Molecular Weight
320.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-12-18
- Modify:2025-01-11
Description
Trichodermic acid B is a medium-chain fatty acid.
Trichodermic acid B has been reported in Trichoderma spirale with data available.
Chemical Structure Depiction
(2E,4E)-5-[(1R,4S,4aS,6R,7S,8S,8aS)-4,7-dihydroxy-2,6,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C19H28O4/c1-10(19(22)23)6-5-7-14-11(2)9-16(20)15-8-12(3)18(21)13(4)17(14)15/h5-7,9,12-18,20-21H,8H2,1-4H3,(H,22,23)/b7-5+,10-6+/t12-,13+,14+,15-,16-,17-,18+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JHSQFDKHGZYBKL-PQJKADKUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@@H]1C[C@@H]2[C@@H](C=C([C@@H]([C@H]2[C@@H]([C@H]1O)C)/C=C/C=C(\C)/C(=O)O)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H28O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
320.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
320.19875937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
320.19875937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
546
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
7
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
2
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 2015.09.10)
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
- ChEBITrichodermic acid Bhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:202581
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Trichodermic acid Bhttps://www.wikidata.org/wiki/Q77372248LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsTrichodermic acid Bhttps://www.npatlas.org/explore/compounds/NPA005400The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics WorkbenchTrichodermic acid Bhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=113849
- WikidataTrichodermic acid Bhttps://www.wikidata.org/wiki/Q77372248
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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