Standard Compound Records

Database Entry: cq_17682

2D-Structure

3D-Structure

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Basic Information

Name:Tuftsin
Synonyms:Tuftsin;L-threonyl-l-LYSYL-l-prolyl-l-arginine;Polytuftsin;Tuftsin polymer;(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Weight:500.5923
Formula:C21H40N8O6
CAS:112592-90-2
Isomeric SMILES:[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])\N=C(\N([H])[H])N([H])[H]
Canonical SMILES:
InChI:InChI=1/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.759 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.33 [Predicted by ALOGPS]; -5.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:156080
ChemIDplus:
CHEBI:
HMDB:|HMDB05770|
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
1O4427583333N_AN_AN_AN_A
2O4326573131N_AN_AN_AN_A
3O4225563232N_AN_AN_AN_A
4O452855,13434N_AN_AN_AN_A
5O462971,23030N_AN_AN_AN_A
6O4124553534N_AN_AN_AN_A
7N543675,63,582929N_AN_AN_AN_A
8N523457,73,112828N_AN_AN_AN_A
9N533574,56,122727N_AN_AN_AN_A
10N513372,9,102323N_AN_AN_AN_A
11N503262,7,82222N_AN_AN_AN_A
12N473061,592626N_AN_AN_AN_A
13N483159,3,42424N_AN_AN_AN_A
14N493159,5,62524N_AN_AN_AN_A
15C3755754,70,57,40151561.2N_AN_AN_A
16C2705275,66,34,358829.5N_AN_AN_A
17C2664870,63,26,275522.2N_AN_AN_A
18C2634554,66,20,21111145.6N_AN_AN_A
19C4584044,54,741919172.5N_AN_AN_A
20C3745653,58,69,39131351.5N_AN_AN_A
21C4573943,52,751717171.0N_AN_AN_A
22C2695174,67,32,336631.8N_AN_AN_A
23C2674969,65,28,292220.6N_AN_AN_A
24C3735552,68,55,38141454.7N_AN_AN_A
25C2654767,62,24,253332.0N_AN_AN_A
26C2685073,64,30,317728.5N_AN_AN_A
27C4563842,53,721818171.0N_AN_AN_A
28C3725451,56,71,37161666.0N_AN_AN_A
29C2644668,61,22,234425.5N_AN_AN_A
30C2624450,65,18,199942.0N_AN_AN_A
31C4553745,41,732020175.0N_AN_AN_A
32C3715346,72,60,36121270.2N_AN_AN_A
33C2614347,64,16,17101050.0N_AN_AN_A
34C1604271,13,14,151118.9N_AN_AN_A
35C4594147,48,492121163.0N_AN_AN_A
36H402375N_AN_A4.4N_AN_AN_A
37H341870N_AN_A2.085N_AN_AN_A
38H351870N_AN_A2.335N_AN_AN_A
39H261466N_AN_A1.92N_AN_AN_A
40H271466N_AN_A2.02N_AN_AN_A
41H201163N_AN_A3.41N_AN_AN_A
42H211163N_AN_A3.51N_AN_AN_A
43H392274N_AN_A4.53N_AN_AN_A
44H321769N_AN_A1.79N_AN_AN_A
45H331769N_AN_A1.79N_AN_AN_A
46H11652N_AN_A8.32N_AN_AN_A
47H281567N_AN_A1.29N_AN_AN_A
48H291567N_AN_A1.29N_AN_AN_A
49H12753N_AN_A8.32N_AN_AN_A
50H382173N_AN_A4.46N_AN_AN_A
51H241365N_AN_A1.55N_AN_AN_A
52H251365N_AN_A1.55N_AN_AN_A
53H301668N_AN_A1.78N_AN_AN_A
54H311668N_AN_A1.78N_AN_AN_A
55H372072N_AN_A3.64N_AN_AN_A
56H221264N_AN_A1.33N_AN_AN_A
57H231264N_AN_A1.33N_AN_AN_A
58H181062N_AN_A2.65N_AN_AN_A
59H191062N_AN_A2.65N_AN_AN_A
60H361971N_AN_A3.85N_AN_AN_A
61H16961N_AN_A1.33N_AN_AN_A
62H17961N_AN_A1.33N_AN_AN_A
63H9551N_AN_A8.81N_AN_AN_A
64H10551N_AN_A8.81N_AN_AN_A
65H13860N_AN_A1.21N_AN_AN_A
66H14860N_AN_A1.21N_AN_AN_A
67H15860N_AN_A1.21N_AN_AN_A
68H7450N_AN_A2.0N_AN_AN_A
69H8450N_AN_A2.0N_AN_AN_A
70H1145N_AN_A12.35N_AN_AN_A
71H2246N_AN_A4.81N_AN_AN_A
72H3348N_AN_A6.63N_AN_AN_A
73H4348N_AN_A6.63N_AN_AN_A
74H5349N_AN_A6.63N_AN_AN_A
75H6349N_AN_A6.63N_AN_AN_A

Mass Spectra related

C12N14 Mass data:500.307081058
C13N14 Mass data:521.377532652
C12N15 Mass data:508.283360204
C13N15 Mass data:529.353811798

Miscellanea

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