Chlorophyll A
Thuốc Gốc
Small Molecule
CAS: 479-61-8
CTHH: C55H72MgN4O5
PTK: 893.489
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C55H72MgN4O5
Phân tử khối
893.489
Monoisotopic mass
892.535313332
InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChI Key
InChIKey=VIQFHHZSLDFWDU-DVXFRRMCSA-M
IUPAC Name
(5S,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)
Traditional IUPAC Name
chlorophyll A
SMILES
CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@@H](C(=O)OC)C6=C31
Độ hòa tan
2.94e-05 g/l
logP
5.65
logS
-7.5
pKa (strongest acidic)
4.19
pKa (Strongest Basic)
-6.8
PSA
87.29 Å2
Refractivity
266.17 m3·mol-1
Polarizability
109.88 Å3
Rotatable Bond Count
22
H Bond Acceptor Count
3
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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