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Holrhizin K

PubChem CID
156010712
Structure
Holrhizin K_small.png
Molecular Formula
Synonyms
  • Holrhizin K
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
  • (2S)-2-(((2S)-2-(((2S)-2-(((2S)-4-carboxy-2-(((2S)-2-(((2S)-3-methyl-2-(octanoylamino)butanoyl)amino)-3-phenylpropanoyl)amino)butanoyl)amino)-4-methylpentanoyl)amino)propanoyl)amino)-4-methylpentanoic acid
  • CHEMBL4632576
  • CHEBI:223794
Molecular Weight
817.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-07-27
  • Modify:
    2024-12-07
Description
Holrhizin K is a polypeptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Holrhizin K.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
octanoyl-Val-Phe-Glu-Leu-Ala-Leu-OH
Sequence
VFELAL
HELM
PEPTIDE1{[*C(=O)[C@H](C(C)C)NC(=O)CCCCCCC |$_R2;;;;;;;;;;;;;;;;$|].F.E.L.A.L}$$$$
IUPAC
N-octanoyl-L-valyl-L-phenylalanyl-L-alpha-glutamyl-L-leucyl-L-alanyl-L-leucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C42H68N6O10/c1-9-10-11-12-16-19-34(49)48-36(27(6)7)41(56)46-32(24-29-17-14-13-15-18-29)40(55)44-30(20-21-35(50)51)38(53)45-31(22-25(2)3)39(54)43-28(8)37(52)47-33(42(57)58)23-26(4)5/h13-15,17-18,25-28,30-33,36H,9-12,16,19-24H2,1-8H3,(H,43,54)(H,44,55)(H,45,53)(H,46,56)(H,47,52)(H,48,49)(H,50,51)(H,57,58)/t28-,30-,31-,32-,33-,36-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

XUOVBZITANWHNL-AFAGGTBKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C42H68N6O10
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEBI ID

CHEBI:223794

3.3.2 ChEMBL ID

CHEMBL4632576

3.3.3 Metabolomics Workbench ID

161726

3.3.4 Wikidata

Q110169145

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
817.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
816.49969239 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
816.49969239 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
249Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
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 2021.05.07)

6 Literature

6.1 Consolidated References

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

9 Classification

9.1 ChEBI Ontology

9.2 The Natural Products Atlas Classification

9.3 LOTUS Tree

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. ChEMBL
    LICENSE
    Access 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
  3. Metabolomics Workbench
  4. Natural Product Activity and Species Source (NPASS)
  5. Wikidata
    LICENSE
    CCZero
    https://creativecommons.org/publicdomain/zero/1.0/
  6. PubChem
  7. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  8. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  9. MolGenie
    LICENSE
    CC-BY 4.0
    https://creativecommons.org/licenses/by/4.0/
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS