methyl (5R,8S,9S)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-12,14,18-triene-5-carboxylate

• ChemBase ID: 155438
• Molecular Formular: C55H86MgN4O5
• Molecular Mass: 907.60014
• Monoisotopic Mass: 906.64486357
• SMILES: CCC1=C(C2Cc3c(c(c4n3[Mg]N3C(CC1N2)C(C1C3C(C2NC(C4)[C@H]([C@@H]2CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C1=O)C(=O)OC)C)C)C=C)C
• Canonical SMILES: COC(=O)[C@H]1C(=O)C2C3C1C1NC([C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)Cc1n4[Mg]N3C(C2C)CC2NC(Cc4c(c1C)C=C)C(=C2CC)C
• InChI: InChI=1S/C55H86N4O5.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;/h13,26,31-33,37-38,41,43-45,47,49-53,57-58H,1,14-25,27-30H2,2-12H3;/q-2;+2/t32-,33-,37+,38?,41+,43?,44?,45?,47?,49?,50?,51-,52?,53?;/m1./s1
• InChIKey: MFJSZVRGQXHOFG-NGZCNJRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R,8S,9S)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-12,14,18-triene-5-carboxylate
• IUPAC Traditional name: methyl (5R,8S,9S)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-12,14,18-triene-5-carboxylate
• Synonyms: Chlorophyll a

Database IDs

• CAS Number: 479-61-8
• EC Number: 207-536-6
• MDL Number: MFCD00079050
• Beilstein Number: 3586237
• PubChem SID: 162249576; 24892839; 24892803; 24867570
• PubChem CID: 71312135

CALCULATED PROPERTIES

• Acid pKa: 8.608639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.084999874
• LogD (pH = 7.4): 2.210862
• Log P: 8.367906
• Molar Refractivity: 262.205 cm^3
• Polarizability: 104.99099 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: FW6420000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Impurities: chlorophyll b, essentially free; chlorophyll b, free
• Biological Source: from Anacystis nidulans algae; from Cyanobacteria sp.; from spinach
• abs.: extinction/428 nm, diethyl ether 10.6-11.8 × 104 (vs. 11.17 × 104, lit.); extinction/428-430 nm, diethyl ether 11.1-12.1 × 104; extinction/660-662 nm, diethyl ether 8.3-9.4 × 104; extinction/662 nm, diethyl ether 8.2-9.1 × 104 (vs. 8.63 × 104, lit.)
• Empirical Formula (Hill Notation): C55H72MgN4O5

DETAILS

Sigma Aldrich - C5753

Packaging
Sealed ampule.
Application
A procedure has been described for harvesting native light-harvesting complex IIb (LHCIIb).1

Sigma Aldrich - C6144

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
Sealed ampule.
Application
A procedure has been described for harvesting native light-harvesting complex IIb (LHCIIb).1

Sigma Aldrich - 44014

Application
A procedure has been described for harvesting native light-harvesting complex IIb (LHCIIb).1