Standard Compound Records

Database Entry: cq_17685

2D-Structure

3D-Structure

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Basic Information

Name:Endomorphin-2
Synonyms:Endomorphin-2;Endomorphin 2;H-Tyr-Pro-Phe-Phe-NH2;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(1S)-1-[[(1S)-1-carbamoyl-2-phenyl-ethyl]carbamoyl]-2-phenyl-ethyl]pyrrolidine-2-carboxamide
Molecular Weight:571.66668
Formula:C32H37N5O5
CAS:
Isomeric SMILES:[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H]
Canonical SMILES:
InChI:InChI=1/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.00608 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.9 [Predicted by PubChem via XLOGP]; 1.93 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:5311081
ChemIDplus:
CHEBI:
HMDB:|HMDB05774|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O4026644141N_AN_AN_AN_A
2O4127654242N_AN_AN_AN_A
3O3925634040N_AN_AN_AN_A
4O3824623939N_AN_AN_AN_A
5O422866,13838N_AN_AN_AN_A
6N473379,70,653737N_AN_AN_AN_A
7N463264,78,73636N_AN_AN_AN_A
8N443076,4,53333N_AN_AN_AN_A
9N453163,77,63535N_AN_AN_AN_A
10N432962,2,33434N_AN_AN_AN_A
11C3795947,75,64,37282860.8N_AN_AN_A
12C2755579,74,32,33121229.5N_AN_AN_A
13C2745475,70,30,317722.2N_AN_AN_A
14C2705047,74,22,23171745.6N_AN_AN_A
15C4644440,46,793131171.0N_AN_AN_A
16C4654541,47,763232173.5N_AN_AN_A
17C3765644,65,71,34252551.5N_AN_AN_A
18C3785846,73,63,36272753.1N_AN_AN_A
19C2715176,69,24,25181840.5N_AN_AN_A
20C2735378,68,28,29202037.5N_AN_AN_A
21C4634339,45,783030171.5N_AN_AN_A
22C4694971,60,612323132.0N_AN_AN_A
23C4684873,58,592222139.5N_AN_AN_A
24C3775745,72,62,35262655.7N_AN_AN_A
25C2725277,67,26,27191937.2N_AN_AN_A
26C3604169,54,201313129.0N_AN_AN_A
27C3614169,55,211413129.0N_AN_AN_A
28C3584068,52,181010127.5N_AN_AN_A
29C3594068,53,191110127.5N_AN_AN_A
30C4624238,43,772929177.5N_AN_AN_A
31C4674772,56,572121139.5N_AN_AN_A
32C3543860,66,141515116.0N_AN_AN_A
33C3553861,66,151615116.0N_AN_AN_A
34C3523758,49,1255128.5N_AN_AN_A
35C3533759,49,1365128.5N_AN_AN_A
36C4664642,54,552424155.5N_AN_AN_A
37C3493552,53,922126.0N_AN_AN_A
38C3563967,50,1688127.5N_AN_AN_A
39C3573967,51,1798127.5N_AN_AN_A
40C3503656,48,1033128.5N_AN_AN_A
41C3513657,48,1143128.5N_AN_AN_A
42C3483450,51,811126.0N_AN_AN_A
43H372379N_AN_A4.4N_AN_AN_A
44H321975N_AN_A2.085N_AN_AN_A
45H331975N_AN_A2.335N_AN_AN_A
46H301874N_AN_A1.92N_AN_AN_A
47H311874N_AN_A2.02N_AN_AN_A
48H221470N_AN_A3.41N_AN_AN_A
49H231470N_AN_A3.51N_AN_AN_A
50H342076N_AN_A3.95N_AN_AN_A
51H7546N_AN_A8.32N_AN_AN_A
52H362278N_AN_A4.92N_AN_AN_A
53H241571N_AN_A2.925N_AN_AN_A
54H251571N_AN_A3.175N_AN_AN_A
55H281773N_AN_A2.925N_AN_AN_A
56H291773N_AN_A3.175N_AN_AN_A
57H4344N_AN_A8.81N_AN_AN_A
58H5344N_AN_A8.81N_AN_AN_A
59H6445N_AN_A8.32N_AN_AN_A
60H352177N_AN_A4.92N_AN_AN_A
61H261672N_AN_A2.925N_AN_AN_A
62H271672N_AN_A3.175N_AN_AN_A
63H201360N_AN_A6.95N_AN_AN_A
64H211361N_AN_A6.95N_AN_AN_A
65H181258N_AN_A7.15N_AN_AN_A
66H191259N_AN_A7.15N_AN_AN_A
67H141054N_AN_A6.68N_AN_AN_A
68H151055N_AN_A6.68N_AN_AN_A
69H12952N_AN_A7.24N_AN_AN_A
70H13953N_AN_A7.24N_AN_AN_A
71H9749N_AN_A7.26N_AN_AN_A
72H161156N_AN_A7.15N_AN_AN_A
73H171157N_AN_A7.15N_AN_AN_A
74H2243N_AN_A7.21N_AN_AN_A
75H3243N_AN_A7.21N_AN_AN_A
76H10850N_AN_A7.24N_AN_AN_A
77H11851N_AN_A7.24N_AN_AN_A
78H8648N_AN_A7.26N_AN_AN_A
79H1142N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:571.279469324
C13N14 Mass data:603.386824134
C12N15 Mass data:576.26464379
C13N15 Mass data:608.3719986

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: