Patellamide A
PubChem CID
157454
Structure
Molecular Formula
Synonyms
- Patellamide A
- 81120-73-2
- CHEBI:80063
- (4S,7R,8S,11R,18S,22S,25R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
- CHEMBL448385
Molecular Weight
743.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-11
Description
Patellamide A is a cyclic peptide.
Patellamide A has been reported in Prochloron didemni, Lissoclinum patella, and Prochloron with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
(4S,7R,8S,11R,18S,22S,25R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ZGJIVWQOEHQWLW-SWTUTNCKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC[C@H](C)[C@H]1C2=N[C@@H](CO2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C(C)C)[C@@H](C)CC)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C35H50N8O6S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
patellamide A
- Patellamide A
- 81120-73-2
- CHEBI:80063
- (4S,7R,8S,11R,18S,22S,25R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
- CHEMBL448385
- SCHEMBL15679248
- DTXSID101001791
- 13-Methyl-9,23-bis(1-methylethyl)-2,16-bis(1-methylpropyl)-14,28-dioxa-7,21-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.1(5,8).1(12,15).1(19,22)dotriaconta-1(29),5,8(30),15(31),19,22(32)-hexaene-4,11,18,25-tetraone methanol solvate monohydrate
- Q7144428
- Ulithiacyclamide, 1,15-de(dithiobis(methylene))-4-demethyl-8,22-dide(2-methylpropyl)-8,22-bis(1-methylethyl)-1,15-bis(1-methylpropyl)-, (1S(S),8R,15S(S),22R)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
743.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
742.32947369 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
742.32947369 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
242 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
51
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 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
9
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 2021.10.14)
other cyclic peptide (Cyanobactin)
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1021/jo00349a002
other cyclic peptide
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1073/pnas.0501424102
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
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/(4S,7R,8S,11R,18S,22S,25R)-7-Methyl-11,25-bis(1-methylethyl)-4,18-bis[(1S)-1-methylpropyl]-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetronehttps://commonchemistry.cas.org/detail?cas_rn=81120-73-2
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxPatellamide Ahttps://comptox.epa.gov/dashboard/DTXSID101001791CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Patellamide Ahttps://www.wikidata.org/wiki/Q7144428LOTUS Treehttps://lotus.naturalproducts.net/
- 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)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Natural Product Activity and Species Source (NPASS)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Patellamide ANORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Metabolomics Workbench
- Nature Chemical Biology
- Springer Nature
- Wikidatapatellamide Ahttps://www.wikidata.org/wiki/Q7144428
- WikipediaPatellamide Ahttps://en.wikipedia.org/wiki/Patellamide_A
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlpatellamide Ahttps://www.ncbi.nlm.nih.gov/mesh/67085274
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS