Microcolin M
PubChem CID
139291861
Structure
Molecular Formula
Synonyms
- Microcolin M
- (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
- (2S,4S)-1-((2S)-2-(((2S,3R)-3-acetyloxy-2-(((2S)-2-(((2R,4R)-2,4-dimethyloctanoyl)-methylamino)-4-methylpentanoyl)amino)butanoyl)-methylamino)-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
- (2S,4S)-1-((2S)-2-((2S,3R)-3-(Acetyloxy)-2-(((2S)-1-hydroxy-4-methyl-2-((2R,4R)-N,2,4-trimethyloctanamido)pentylidene)amino)-N-methylbutanamido)-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
- (2S,4S)-1-[(2S)-2-[(2S,3R)-3-(Acetyloxy)-2-{[(2S)-1-hydroxy-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentylidene]amino}-N-methylbutanamido]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
Molecular Weight
668.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-01
- Modify:2025-01-11
Description
Microcolin M is a valine derivative.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
Sequence
LXVX
(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
GMLAMSMDQXLNOI-RGVJTZTDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C34H60N4O9
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Microcolin M
- (2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
- (2S,4S)-1-((2S)-2-(((2S,3R)-3-acetyloxy-2-(((2S)-2-(((2R,4R)-2,4-dimethyloctanoyl)-methylamino)-4-methylpentanoyl)amino)butanoyl)-methylamino)-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
- (2S,4S)-1-((2S)-2-((2S,3R)-3-(Acetyloxy)-2-(((2S)-1-hydroxy-4-methyl-2-((2R,4R)-N,2,4-trimethyloctanamido)pentylidene)amino)-N-methylbutanamido)-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
- (2S,4S)-1-[(2S)-2-[(2S,3R)-3-(Acetyloxy)-2-{[(2S)-1-hydroxy-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentylidene]amino}-N-methylbutanamido]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
- CHEMBL4435904
- CHEBI:225374
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
668.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.5
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
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
668.43602950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
668.43602950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
174 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
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
8
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 2019.06.18)
other cyclic peptide (other cyclic peptide)
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1021/acs.jnatprod.9b00749
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
691.29
Instrument
Ion Trap
Ionization Mode
positive
Top 5 Peaks
560.255859 100
500.301514 14.11
456.190735 4.88
631.275024 2.81
347.167725 0.84
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
- ChEBI
- 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
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics Workbench
- 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/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataMicrocolin Mhttps://www.wikidata.org/wiki/Q110168869
- 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/
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS