Standard Compound Records

Database Entry: cq_17686

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Morphiceptin
Synonyms:Morphiceptin;beta-Casomorphin-4-NH2;Deproceptin;H-Tyr-Pro-Phe-Pro-NH2;L-tyrosyl-l-prolyl-l-phenylalanyl-l-prolinamide;NH(4)-Tyr-pro-phe-pro-conh(2);TYR-pro-phe-pro amide;Tyr-Pro-Phe-Pro-NH2;Tyr-pro-phe-D-pro-NH2;Tyrosyl-prolyl-phenylalanyl-d-prolinamide;b-Casomorphin-4-amide;beta-Casomorphine(1-4) amide;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenyl-propan-2-yl]pyrrolidine-2-carboxamide
Molecular Weight:521.608
Formula:C28H35N5O5
CAS:74135-04-9
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)N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=O)N([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H]
Canonical SMILES:
InChI:InChI=1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.071 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.6 [Predicted by PubChem via XLOGP]; 0.94 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:119303
ChemIDplus:
CHEBI:
HMDB:|HMDB05777|
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
1O3723563636N_AN_AN_AN_A
2O3925583838N_AN_AN_AN_A
3O3824573737N_AN_AN_AN_A
4O3622553535N_AN_AN_AN_A
5O402659,13434N_AN_AN_AN_A
6N443073,62,573333N_AN_AN_AN_A
7N453172,63,583232N_AN_AN_AN_A
8N432971,56,63131N_AN_AN_AN_A
9N422870,4,52929N_AN_AN_AN_A
10N412755,2,33030N_AN_AN_AN_A
11C3735544,69,56,35242460.8N_AN_AN_A
12C2695173,67,30,319929.5N_AN_AN_A
13C2674969,62,26,275522.2N_AN_AN_A
14C2624444,67,16,17151545.6N_AN_AN_A
15C3725445,68,55,34232363.4N_AN_AN_A
16C2685072,66,28,298829.2N_AN_AN_A
17C2634545,66,18,19141445.6N_AN_AN_A
18C2664868,63,24,254422.2N_AN_AN_A
19C3715343,58,65,33222250.9N_AN_AN_A
20C4563837,43,732626171.0N_AN_AN_A
21C4584039,45,712828173.5N_AN_AN_A
22C4573938,44,702727173.5N_AN_AN_A
23C2654771,60,22,23171737.8N_AN_AN_A
24C3705242,57,64,32212151.5N_AN_AN_A
25C4553736,41,722525176.5N_AN_AN_A
26C2644670,61,20,21161640.5N_AN_AN_A
27C4604265,51,521818139.5N_AN_AN_A
28C4614364,53,541919132.0N_AN_AN_A
29C3513560,47,1266127.5N_AN_AN_A
30C3523560,48,1376127.5N_AN_AN_A
31C3533661,49,141010129.0N_AN_AN_A
32C3543661,50,151110129.0N_AN_AN_A
33C3473351,46,822128.5N_AN_AN_A
34C3483352,46,932128.5N_AN_AN_A
35C3463247,48,711126.0N_AN_AN_A
36C3493453,59,101212116.0N_AN_AN_A
37C3503454,59,111312116.0N_AN_AN_A
38C4594140,49,502020155.5N_AN_AN_A
39H352173N_AN_A4.4N_AN_AN_A
40H301769N_AN_A2.085N_AN_AN_A
41H311769N_AN_A2.335N_AN_AN_A
42H261567N_AN_A1.92N_AN_AN_A
43H271567N_AN_A2.02N_AN_AN_A
44H161062N_AN_A3.41N_AN_AN_A
45H171062N_AN_A3.51N_AN_AN_A
46H342072N_AN_A4.4N_AN_AN_A
47H281668N_AN_A2.085N_AN_AN_A
48H291668N_AN_A2.335N_AN_AN_A
49H181163N_AN_A3.41N_AN_AN_A
50H191163N_AN_A3.51N_AN_AN_A
51H241466N_AN_A1.92N_AN_AN_A
52H251466N_AN_A2.02N_AN_AN_A
53H331971N_AN_A4.92N_AN_AN_A
54H6443N_AN_A8.32N_AN_AN_A
55H221365N_AN_A2.925N_AN_AN_A
56H231365N_AN_A3.175N_AN_AN_A
57H321870N_AN_A3.95N_AN_AN_A
58H201264N_AN_A2.925N_AN_AN_A
59H211264N_AN_A3.175N_AN_AN_A
60H4342N_AN_A8.81N_AN_AN_A
61H5342N_AN_A8.81N_AN_AN_A
62H2241N_AN_A7.21N_AN_AN_A
63H3241N_AN_A7.21N_AN_AN_A
64H12851N_AN_A7.15N_AN_AN_A
65H13852N_AN_A7.15N_AN_AN_A
66H14953N_AN_A6.95N_AN_AN_A
67H15954N_AN_A6.95N_AN_AN_A
68H8647N_AN_A7.24N_AN_AN_A
69H9648N_AN_A7.24N_AN_AN_A
70H7546N_AN_A7.26N_AN_AN_A
71H10749N_AN_A6.68N_AN_AN_A
72H11750N_AN_A6.68N_AN_AN_A
73H1140N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:521.26381926
C13N14 Mass data:549.357754718
C12N15 Mass data:526.248993726
C13N15 Mass data:554.342929184

Miscellanea

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