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Citrate synthase

CAT: 0926-JAA02796-01Size: 1 KUDry Ice: NoHazardous: No
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CAS Number
9027-96-7
MDL Number
MFCD00130808
Molecular Formula
C197H238O43S6
Molecular Weight
3,486 g/mol
Controlled
No

Chemical Information

Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
CAS Number9027-96-7
PubChem CID168009950
IUPAC Namemethyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
Molecular FormulaC197H238O43S6
Molecular Weight3486
Topological Polar Surface Area812
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count49
Rotatable Bond Count96
Heavy Atom Count246
Formal Charge0
Complexity6390
SMILES
CCCCCCC1=CSC(=C1C)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)OC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)SC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC=C(S1)C=C(CC)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(C)CCC1=CC=C(S1)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCCCC=C)C)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCC=C)C)O
InChI
InChI=1S/C30H34O7.C30H34O6S.C29H38O6S.C28H34O6S.2C27H34O6S.C26H30O6S/c1-5-6-11-21-13-14-25-22(16-21)17-23(36-25)15-20(3)29(33)28-24(31)18-26(37-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-5-6-11-21-13-14-26-22(16-21)17-23(37-26)15-20(3)29(33)28-24(31)18-25(36-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-6-7-8-11-14-22-18-36-25(21(22)4)16-20(3)28(32)27-23(30)17-24(35-29(27)33)19(2)13-10-9-12-15-26(31)34-5;1-5-6-7-10-13-21-15-16-22(35-21)17-20(3)27(31)26-23(29)18-24(34-28(26)32)19(2)12-9-8-11-14-25(30)33-4;1-17(2)11-12-20-13-14-21(34-20)15-19(4)26(30)25-22(28)16-23(33-27(25)31)18(3)9-7-6-8-10-24(29)32-5;1-5-7-12-20-14-15-21(34-20)16-19(6-2)26(30)25-22(28)17-23(33-27(25)31)18(3)11-9-8-10-13-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h2*7,9,13-19,31H,5-6,8,10-12H2,1-4H3;9,12,16-19,30H,6-8,10-11,13-15H2,1-5H3;5,8,11,15-19,29H,1,6-7,9-10,12-14H2,2-4H3;6,8,13-18,28H,7,9-12H2,1-5H3;8,10,14-18,28H,5-7,9,11-13H2,1-4H3;5,7,9,13-17,27H,1,6,8,10-12H2,2-4H3
InChIKey
IVFDLMWXZRCQEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
CAS: 9027-96-7
CID: 168009950
Formula: C197H238O43S6
MW: 3486
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3486
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count49
Rotatable Bond Count96
Exact Mass3485.4828229
Monoisotopic Mass3483.4761133
Topological Polar Surface Area812 Ų
Heavy Atom Count246
Formal Charge0
Complexity6390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count14
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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