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beta-Casomorphin (1-6)

Properties

Image

Occurences in reactions

MNX_ID

MNXM152651

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

formula

C₃₈H₅₀N₆O₁₀

charge

mass

750.35884

reference

chebi:169650

InChIKey

WUHXJZCLFYNVBB-QNLYJVETSA-N

InChI

InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1

SMILES

CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:169650 chebi:169650	beta-Casomorphin (1-6) (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
bigg.metabolite:CE4722 biggM:CE4722	Beta-casomorphin (1-6)
hmdb:HMDB0060168	beta-Casomorphin (1-6) (2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid b-Casomorphin (1-6) beta-casomorphin (1-6)
hmdb:HMDB60168 biggM:M_CE4722	secondary/obsolete/fantasy identifier