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allatotropin (5-13), Nle(7,8)-

PubChem CID
5748478
Structure
allatotropin (5-13), Nle(7,8)-_small.png
Molecular Formula
Synonyms
  • ATANA
  • Allatotropin (5-13), nle(7,8)-
  • 136849-69-9
  • Allatotropin (5-13), norleucine (7,8)-
  • Val-glu-nle-nle-thr-ala-arg-gly-phe-NH2
Molecular Weight
1004.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
allatotropin (5-13), Nle(7,8)-.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Val-Glu-Nle-Nle-Thr-Ala-Arg-Gly-Phe-NH2
Sequence
VEXXTARGF
HELM
PEPTIDE1{V.E.[Nle].[Nle].T.A.R.G.F.[am]}$$$$
IUPAC
L-valyl-L-alpha-glutamyl-L-norleucyl-L-norleucyl-L-threonyl-L-alanyl-L-arginyl-glycyl-L-phenylalaninamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C46H77N13O12/c1-7-9-17-30(56-42(68)32(20-21-35(62)63)58-44(70)36(47)25(3)4)41(67)57-31(18-10-8-2)43(69)59-37(27(6)60)45(71)53-26(5)39(65)55-29(19-14-22-51-46(49)50)40(66)52-24-34(61)54-33(38(48)64)23-28-15-12-11-13-16-28/h11-13,15-16,25-27,29-33,36-37,60H,7-10,14,17-24,47H2,1-6H3,(H2,48,64)(H,52,66)(H,53,71)(H,54,61)(H,55,65)(H,56,68)(H,57,67)(H,58,70)(H,59,69)(H,62,63)(H4,49,50,51)/t26-,27+,29-,30-,31-,32-,33-,36-,37-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

ODVSXZCPVWMZLR-LKURJHONSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCCC[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C46H77N13O12
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

136849-69-9

3.3.2 DSSTox Substance ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • allatotropin (5-13), Nle(7,8)-
  • allatotropin (5-13), norleucine (7,8)-
  • ATANA
  • Nle(7,8)-allatotropin (5-13)
  • Val-Glu-Nle-Nle-Thr-Ala-Arg-Gly-Phe-NH2

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1004.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
34
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1003.58146494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1003.58146494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
424 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
71
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1810
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)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 EPA DSSTox Classification

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    Allatotropin (5-13), nle(7,8)-
    https://www.wikidata.org/wiki/Q83028356
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
    allatotropin (5-13), Nle(7,8)-
    https://www.ncbi.nlm.nih.gov/mesh/67073741
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