FMA

6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE

Created:	1999-07-08
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	4
Bond Count	96
Aromatic Bond Count	16

2D diagram of FMA

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Chemical Component Summary
Name	6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	(3R)-3-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]benzo[g]pteridin-6-yl]tetradecanoic acid
Formula	C₃₁ H₄₇ N₄ O₁₁ P
Molecular Weight	682.699
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(c(c3N=C1C2=NC(=O)NC1=O)C(CC(=O)O)CCCCCCCCCCC)C)C
SMILES	CACTVS	3.341	CCCCCCCCCCC[CH](CC(O)=O)c1c(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=Nc12
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCC(CC(=O)O)c1c(c(cc2c1N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)C)C
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCC[C@H](CC(O)=O)c1c(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=Nc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCC[C@H](CC(=O)O)c1c(c(cc2c1N=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C)C
InChI	InChI	1.03	InChI=1S/C31H47N4O11P/c1-4-5-6-7-8-9-10-11-12-13-20(15-24(38)39)25-19(3)18(2)14-21-26(25)32-27-29(33-31(42)34-30(27)41)35(21)16-22(36)28(40)23(37)17-46-47(43,44)45/h14,20,22-23,28,36-37,40H,4-13,15-17H2,1-3H3,(H,38,39)(H,34,41,42)(H2,43,44,45)/t20-,22+,23-,28+/m1/s1
InChIKey	InChI	1.03	ZMESPPGIOMLBCU-QPLRPWAESA-N

Related Resource References

Resource Name	Reference
PubChem	5288220

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