Standard Compound Records

Database Entry: cq_10737

2D-Structure

3D-Structure

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Basic Information

Name:Hematoporphyrin IX
Synonyms:HMDB00669;7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl- 21H,23H-Porphine-2,18-dipropanoic acid;Hematoporphyrin IX;1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid;14459-29-1;2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-;21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-;HP;Haematoporphyrin;Hematoporphyrin ix;NSC 59265;Photodyn;HMDB00668;
Molecular Weight:598.68872
Formula:C34H38N4O6
CAS:14459-29-1
Isomeric SMILES:CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
Canonical SMILES:CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
InChI:InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:4.95e-06 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.0391 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.75 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:309337
PubChem CID:11103
ChemIDplus:
CHEBI:
HMDB:|HMDB00668|
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
1O442882,43939N_AN_AN_AN_A
2O432781,34040N_AN_AN_AN_A
3O422650,24343N_AN_AN_AN_A
4O412549,14141N_AN_AN_AN_A
5O4024504443N_AN_AN_AN_A
6O3923494241N_AN_AN_AN_A
7N473159,62,53737N_AN_AN_AN_A
8N483261,60,63838N_AN_AN_AN_A
9N463056,583636N_AN_AN_AN_A
10N452955,573535N_AN_AN_AN_A
11C3826644,76,70,38191972.9N_AN_AN_A
12C3816543,75,69,37202057.4N_AN_AN_A
13C2786280,50,31,32101034.5N_AN_AN_A
14C2776179,49,29,309935.0N_AN_AN_A
15C2806478,68,35,368826.2N_AN_AN_A
16C2796377,67,33,347720.4N_AN_AN_A
17C1766082,26,27,285524.2N_AN_AN_A
18C1755981,23,24,256621.9N_AN_AN_A
19C1725664,14,15,162210.5N_AN_AN_A
20C1715563,11,12,131116.6N_AN_AN_A
21C1735765,17,18,193314.7N_AN_AN_A
22C1745866,20,21,224411.7N_AN_AN_A
23C4503442,40,783232177.5N_AN_AN_A
24C4493341,39,773131177.5N_AN_AN_A
25C4685280,64,562222157.0N_AN_AN_A
26C4675179,63,552121136.5N_AN_AN_A
27C4644872,68,581616117.5N_AN_AN_A
28C4634771,67,571515138.5N_AN_AN_A
29C4564046,68,512828151.5N_AN_AN_A
30C4553945,67,512727148.0N_AN_AN_A
31C4584246,64,532424148.0N_AN_AN_A
32C4574145,63,522323148.0N_AN_AN_A
33C4614548,69,532929147.5N_AN_AN_A
34C4594347,65,522525127.5N_AN_AN_A
35C4624647,70,543030127.5N_AN_AN_A
36C4604448,66,542626136.0N_AN_AN_A
37C4705482,62,653333121.5N_AN_AN_A
38C4695381,61,663434128.5N_AN_AN_A
39C4654973,59,701717120.5N_AN_AN_A
40C4665074,60,691818128.0N_AN_AN_A
41C3513556,55,71414107.0N_AN_AN_A
42C3533758,61,9121297.4N_AN_AN_A
43C3523657,59,8111197.5N_AN_AN_A
44C3543862,60,101313108.0N_AN_AN_A
45H4444N_AN_A5.17N_AN_AN_A
46H3343N_AN_A4.14N_AN_AN_A
47H2242N_AN_A12.35N_AN_AN_A
48H1141N_AN_A12.35N_AN_AN_A
49H5547N_AN_A12.85N_AN_AN_A
50H6648N_AN_A2.0N_AN_AN_A
51H382282N_AN_A4.68N_AN_AN_A
52H372181N_AN_A4.08N_AN_AN_A
53H311878N_AN_A2.27N_AN_AN_A
54H321878N_AN_A2.27N_AN_AN_A
55H291777N_AN_A2.27N_AN_AN_A
56H301777N_AN_A2.27N_AN_AN_A
57H352080N_AN_A2.23N_AN_AN_A
58H362080N_AN_A2.23N_AN_AN_A
59H331979N_AN_A2.23N_AN_AN_A
60H341979N_AN_A2.23N_AN_AN_A
61H261676N_AN_A1.49N_AN_AN_A
62H271676N_AN_A1.49N_AN_AN_A
63H281676N_AN_A1.49N_AN_AN_A
64H231575N_AN_A1.31N_AN_AN_A
65H241575N_AN_A1.31N_AN_AN_A
66H251575N_AN_A1.31N_AN_AN_A
67H141272N_AN_A1.71N_AN_AN_A
68H151272N_AN_A1.71N_AN_AN_A
69H161272N_AN_A1.71N_AN_AN_A
70H111171N_AN_A1.71N_AN_AN_A
71H121171N_AN_A1.71N_AN_AN_A
72H131171N_AN_A1.71N_AN_AN_A
73H171373N_AN_A2.05N_AN_AN_A
74H181373N_AN_A2.05N_AN_AN_A
75H191373N_AN_A2.05N_AN_AN_A
76H201474N_AN_A1.71N_AN_AN_A
77H211474N_AN_A1.71N_AN_AN_A
78H221474N_AN_A1.71N_AN_AN_A
79H7751N_AN_A5.27N_AN_AN_A
80H9953N_AN_A4.28N_AN_AN_A
81H8852N_AN_A6.65N_AN_AN_A
82H101054N_AN_A5.66N_AN_AN_A

Mass Spectra related

C12N14 Mass data:598.279134973
C13N14 Mass data:632.393199458
C12N15 Mass data:602.267274546
C13N15 Mass data:636.381339031

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A7
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: