methyl (5R,8S,9S,11Z,15Z,20Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,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-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate

• ChemBase ID: 132427
• Molecular Formular: C55H70MgN4O6
• Molecular Mass: 907.4725
• Monoisotopic Mass: 906.51457768
• SMILES: CCC1=C(C2=NC1=Cc1n3c4c(c1C)C(=O)[C@@H](C4=C1N=C(C=c4c(c(c(=C2)n4[Mg]3)C=C)C)[C@H]([C@@H]1CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=O)OC)C=O
• Canonical SMILES: COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3n4[Mg]n5c2c(C1=O)c(c5C=C1N=C(C=c4c(c3C)C=C)C(=C1CC)C=O)C
• InChI: InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
• InChIKey: NSMUHPMZFPKNMZ-VBYMZDBQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R,8S,9S,11Z,15Z,20Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,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-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate
• IUPAC Traditional name: methyl (5R,8S,9S,11Z,15Z,20Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,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-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate
• Synonyms: Chlorophyll b from spinach; 叶绿素 b 来源于菠菜

Database IDs

• CAS Number: 519-62-0
• EC Number: 208-272-4
• MDL Number: MFCD00079053
• Beilstein Number: 4122778
• PubChem SID: 24892813; 162226704
• PubChem CID: 11593175

CALCULATED PROPERTIES

• Acid pKa: 3.7779102
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 11.375022
• LogD (pH = 7.4): 10.871924
• Log P: 12.0109
• Molar Refractivity: 262.9743 cm^3
• Polarizability: 105.77839 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Do you have solubility information on this product that you would like to share?
• Melting Point: 183-185 °C(lit.)
• Absorption Wavelength: extinction/452 nm, diethyl ether 15.0-15.9 × 104 (vs. 15.9 × 104, lit.); extinction/644 nm, diethyl ether 5.3-5.6 × 104 (vs. 5.61 × 104, lit.)

Safety Information

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

Product Information

• Purity: ≥90.0% (HPLC)
• Impurities: Chlorophyll a, essentially free (HPLC)
• Shipped in: dry ice

DETAILS

Sigma Aldrich - C5878

Application
Do you have application information on this product that you would like to share?
Biochem/physiol Actions
Chlorophyll b extends the absorption spectrum of light-harvesting complexes LHC-I and LHC-II above 700 nm, a region of the visible spectrum that is not absorbed when only chlorophyll a is present in the LHCs.1
包装
密封安瓿瓶。