CAS No.: 15664-29-6 — Pheophorbide a (脱镁叶绿酸盐 A)

1. Primary Information

English name:	Pheophorbide a
CAS No.:	15664-29-6
Molecular formula:	C₃₅H₃₆N₄O₅
Molecular weight:	592.7 g/mol
SMILES:	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C
Structural class:
Other identifiers:	2-deacetyl-2-vinylbacteriopheophorbide pheophorbide a

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	≥95%	2080	-20℃	in stock	-
Kehua Intelligence	100mg	≥95%	4000	-20℃	in stock	-
Kehua Intelligence	1g	≥50%	10000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 80 85 0 1 0 0 0 0 0999 V2000 3.5566 4.3089 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 2.7856 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 1.1984 -2.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -3.8660 1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -2.5703 3.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -1.0428 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.7122 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -1.8334 -0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 0.8892 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -1.3761 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3467 -2.6348 -0.9629 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9763 -0.3602 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 0.9581 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -1.6922 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -2.3573 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 1.8674 0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5597 -2.7766 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 1.8386 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 3.2146 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 3.2323 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -2.7175 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -3.2866 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 3.9485 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 1.8898 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 3.0105 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -3.0006 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -3.0198 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 5.4095 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 3.2042 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -4.1338 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 -3.5139 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 2.2388 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -2.0724 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 2.4244 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -5.5637 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 0.3105 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 1.2383 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3324 -1.1476 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 2.9085 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 3.7695 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -4.2106 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6446 0.8726 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 4.4059 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 -4.4603 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.0296 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -3.5640 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.7737 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -2.0533 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -0.5952 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 1.5596 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -1.8853 -3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -3.6363 -2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.9305 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 -2.3307 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -3.6700 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -4.2965 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 5.9504 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 5.7812 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 5.6631 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 3.9894 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 4.2390 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -5.8750 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -5.7351 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -6.2174 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -1.4617 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -4.0622 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 3.2534 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 3.6502 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 1.9519 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 4.4402 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 3.6745 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 -4.5344 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 0.2448 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2892 1.7543 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 0.3252 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 5.3774 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 3.7803 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 4.5693 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -4.9872 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -4.1503 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 2 24 1 0 0 0 0 2 39 1 0 0 0 0 3 24 2 0 0 0 0 4 27 1 0 0 0 0 4 66 1 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 18 2 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 8 33 1 0 0 0 0 9 32 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 32 34 1 0 0 0 0 33 38 2 0 0 0 0 34 37 2 0 0 0 0 34 40 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 42 1 0 0 0 0 38 65 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 43 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 44 2 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

4.2 InChI

InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1

4.3 InChIKey

RKEBXTALJSALNU-LDCXZXNSSA-N

4.4 Canonical SMILES

CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C

4.5 Isomeric SMILES

CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)