Cas no 18535-39-2 (Heme a3)
Heme a3 structure
Product Name:Heme a3
CAS No:18535-39-2
MF:C49H62FeN4O6
MW:858.884794712067
CID:170545
Update Time:2024-02-28
Heme a3 Chemical and Physical Properties
Names and Identifiers
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- Ferrate(2-),[7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kN21,kN22,kN23,kN24]-, dihydrogen (9CI)
- heme a
- Ferrate(2-), (7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen
- Heme a3
-
- Inchi： 1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;
- InChI Key： MXCDXQWYRWFXRV-UZKJWJNUSA-L
- SMILES： [Fe+2].OC(C1C2C=C3C(C)=C(C=C)C(C=C4C(C)=C(CCC(=O)[O-])C(=CC5=C(CCC(=O)[O-])/C(=C/[O-])/C(C=C(C=1C)N=2)=N5)[N-]4)=N3)CCCC(C)CCCC(C)CCCC(C)C.[H+].[H+] |t:4,12,22,35|
Computed Properties
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 60
- Rotatable Bond Count: 18
- Complexity: 2100
- Topological Polar Surface Area: 162
Heme a3 Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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