[D-Asp3,Ser7]MC-HtyR
PubChem CID
146684731
Structure
Molecular Formula
Synonyms
- [D-Asp3,Ser7]MC-HtyR
- CHEBI:220869
- DTXSID901046975
- NS00114582
- (2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Molecular Weight
1049.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2020-08-12
- Modify:2024-12-14
Description
[D-Asp3,Ser7]MC-HtyR is a peptide.
[D-Asp3,Ser7]MC-HtyR has been reported in Hapalosiphon with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C51H72N10O14/c1-28(24-29(2)41(75-5)25-33-10-7-6-8-11-33)13-19-35-30(3)44(66)60-38(49(71)72)21-22-42(64)57-40(27-62)48(70)55-31(4)45(67)59-37(20-16-32-14-17-34(63)18-15-32)47(69)61-39(50(73)74)26-43(65)56-36(46(68)58-35)12-9-23-54-51(52)53/h6-8,10-11,13-15,17-19,24,29-31,35-41,62-63H,9,12,16,20-23,25-27H2,1-5H3,(H,55,70)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-13+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39+,40-,41-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OAOGBTSKBZVXOB-FQYRTJBPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C51H72N10O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- [D-Asp3,Ser7]MC-HtyR
- CHEBI:220869
- DTXSID901046975
- NS00114582
- (2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1049.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1048.52294701 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1048.52294701 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
392Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
75
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2030
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
10
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 2021.10.14)
Microcystin
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1186/1471-2148-7-183 PMID:17908306
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
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.
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
- ChEBI[D-Asp3,Ser7]MC-HtyRhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:220869
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/[D-Asp3,Ser7]MC-HtyRhttps://www.wikidata.org/wiki/Q105188752LOTUS Treehttps://lotus.naturalproducts.net/
- EPA DSSTox[D-Asp3,Ser7]MC-HtyRhttps://comptox.epa.gov/dashboard/DTXSID901046975CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/[D‐Asp3,Ser7]MC‐HtyRNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidata[D-Asp3,Ser7]MC-HtyRhttps://www.wikidata.org/wiki/Q105188752
- 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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