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[ADMAdda5]MC-HilR

PubChem CID
146684730
Structure
[ADMAdda5]MC-HilR_small.png
Molecular Formula
Synonyms
  • [ADMAdda5]MC-HilR
  • CHEBI:220864
  • DTXSID401334270
  • NS00114552
  • (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Molecular Weight
1037.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-08-12
  • Modify:
    2024-12-06
Description
[ADMAdda5]MC-HilR is a peptide.
[ADMAdda5]MC-HilR has been reported in Hapalosiphon and Nostoc with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[ADMAdda5]MC-HilR.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-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 2019.06.18)

2.1.2 InChI

InChI=1S/C51H76N10O13/c1-11-27(2)25-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-15-23-54-51(52)53)47(68)56-36(20-19-28(3)24-29(4)40(74-34(9)62)26-35-16-13-12-14-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h12-14,16-17,19-20,24,27,29-32,36-40,42H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SJPOBNMEGAYSAV-XZKVJARFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC[C@H](C)C[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2019.06.18)

2.2 Molecular Formula

C51H76N10O13
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1037.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1036.55933252 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1036.55933252 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
360Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
74
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2120
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
11
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 2019.06.18)

3.2 Chemical Classes

Microcystin
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1186/1471-2148-7-183 PMID:17908306

5 Literature

5.1 Consolidated References

6 Taxonomy

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

7 Classification

7.1 ChEBI Ontology

7.2 NORMAN Suspect List Exchange Classification

7.3 EPA DSSTox Classification

7.4 The Natural Products Atlas Classification

7.5 LOTUS Tree

7.6 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS