Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37918
Common Name:	Substance P
Systematic Name:	(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide
RefMet Name:	Substance P
Synonyms:	[PubChem Synonyms]
Exact Mass:	1346.7281 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C63H98N18O13S
InChIKey:	ADNPLDHMAVUMIW-SGTHPBLKSA-N
ClassyFire superclass:	Organic Polymers [C0003297]
ClassyFire class:	Polypeptides [C0003298]
ClassyFire subclass:	Polypeptides [C0003298]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CC(C)C[C@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44359816
CHEBI ID:	332416
HMDB ID:	HMDB0001897
Chemspider ID:	23215821

Calculated physicochemical properties (?):

Heavy Atoms:	95
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	43
van der Waals Molecular volume:	1305.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	516.63 Å2 molecule-1
Hydrogen Bond Donors:	16
Hydrogen Bond Acceptors:	15
logP:	1.07
Molar Refractivity:	362.88
Fraction sp3 Carbons:	0.59
sp3 Carbons:	37

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y