Standard Compound Records

Database Entry: cq_02939

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hexanoyl-CoA
Synonyms:Hexanoyl-CoA;21708-76-9;5060-32-2;Coenzyme A, S-hexanoate;Coenzyme A, hexanoyl-;Hexanoyl-coa;Hexanoyl-coenzyme A;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-hexanoylthioethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[oxo-[2-[oxo-[2-(1-oxohexylthio)ethylamino]methyl]ethylamino]methyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
Molecular Weight:865.677123
Formula:C27H46N7O17P3S
CAS:21708-76-9;5060-32-2
Isomeric SMILES:CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
Canonical SMILES:CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
InChI:InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:3.83 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.07 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05270
PubChem SID:3882480
PubChem CID:449118
ChemIDplus:005060322
CHEBI:27540
HMDB:|HMDB02845|
PDB Component ID:|HXC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1806090,13,14,151114.1N_AN_AN_A
2C1816198,16,17,182216.2N_AN_AN_A
3C1826198,19,20,213216.2N_AN_AN_A
4C3725265,66,111414152.5N_AN_AN_A
5C3735367,71,121515140.5N_AN_AN_A
6C2906980,92,36,374422.4N_AN_AN_A
7C2927190,91,40,415531.3N_AN_AN_A
8C2917092,88,38,396625.9N_AN_AN_A
9C2886791,74,32,337744.0N_AN_AN_A
10C2896887,75,34,358835.1N_AN_AN_A
11C2876689,70,30,319937.1N_AN_AN_A
12C2866585,69,28,29101037.7N_AN_AN_A
13C2856486,64,26,27111136.8N_AN_AN_A
14C2836296,60,22,23121261.9N_AN_AN_A
15C2846398,61,24,25131362.1N_AN_AN_A
16C4795977,78,671919119.5N_AN_AN_A
17C4775779,68,652323156.0N_AN_AN_A
18C4785879,66,712424150.0N_AN_AN_A
19C3967583,97,59,45161678.5N_AN_AN_A
20C3957497,93,54,44202070.8N_AN_AN_A
21C3977696,95,62,46212174.7N_AN_AN_A
22C3937295,71,59,42262690.3N_AN_AN_A
23C3947376,98,53,43222277.2N_AN_AN_A
24C4755589,69,481717173.5N_AN_AN_A
25C4745488,47,641818199.5N_AN_AN_A
26C4765694,70,492525172.0N_AN_AN_A
27C4987781,82,84,94272736.4N_AN_AN_A
28N684877,7,82828N_AN_AN_AN_A
29N654572,773131N_AN_AN_AN_A
30N664672,783232N_AN_AN_AN_A
31N674773,793333N_AN_AN_AN_A
32N694986,75,92929N_AN_AN_AN_A
33N705087,76,103030N_AN_AN_AN_A
34N715173,78,933434N_AN_AN_AN_A
35O543595,23737N_AN_AN_AN_A
36O533494,13838N_AN_AN_AN_A
37O553699,34040N_AN_AN_AN_A
38O563699,44140N_AN_AN_AN_A
39O5737100,54343N_AN_AN_AN_A
40O5838101,64545N_AN_AN_AN_A
41O4829753535N_AN_AN_AN_A
42O4728743636N_AN_AN_AN_A
43O4930763939N_AN_AN_AN_A
44O5031994240N_AN_AN_AN_A
45O51321004443N_AN_AN_AN_A
46O52331014645N_AN_AN_AN_A
47O593996,934949N_AN_AN_AN_A
48O604083,1004747N_AN_AN_AN_A
49O614184,1014848N_AN_AN_AN_A
50O624297,995050N_AN_AN_AN_A
51O6343100,1015151N_AN_AN_AN_A
52P997855,56,50,625252N_AN_AN_AN_A
53P1007957,51,60,635353N_AN_AN_AN_A
54P1018058,52,61,635454N_AN_AN_AN_A
55S644485,745555N_AN_AN_AN_A
56H131180N_AN_A0.96N_AN_AN_A
57H141180N_AN_A0.96N_AN_AN_A
58H151180N_AN_A0.96N_AN_AN_A
59H161281N_AN_A1.11N_AN_AN_A
60H171281N_AN_A1.11N_AN_AN_A
61H181281N_AN_A1.11N_AN_AN_A
62H191282N_AN_A1.11N_AN_AN_A
63H201282N_AN_A1.11N_AN_AN_A
64H211282N_AN_A1.11N_AN_AN_A
65H362090N_AN_A1.33N_AN_AN_A
66H372090N_AN_A1.33N_AN_AN_A
67H402292N_AN_A1.29N_AN_AN_A
68H412292N_AN_A1.29N_AN_AN_A
69H382191N_AN_A1.62N_AN_AN_A
70H392191N_AN_A1.62N_AN_AN_A
71H321888N_AN_A2.4N_AN_AN_A
72H331888N_AN_A2.4N_AN_AN_A
73H341989N_AN_A2.44N_AN_AN_A
74H351989N_AN_A2.44N_AN_AN_A
75H301787N_AN_A3.48N_AN_AN_A
76H311787N_AN_A3.48N_AN_AN_A
77H281686N_AN_A3.87N_AN_AN_A
78H291686N_AN_A3.87N_AN_AN_A
79H261585N_AN_A3.13N_AN_AN_A
80H271585N_AN_A3.13N_AN_AN_A
81H221383N_AN_A4.035N_AN_AN_A
82H231383N_AN_A4.285N_AN_AN_A
83H241484N_AN_A3.825N_AN_AN_A
84H251484N_AN_A4.075N_AN_AN_A
85H452696N_AN_A3.91N_AN_AN_A
86H442595N_AN_A3.66N_AN_AN_A
87H462797N_AN_A3.65N_AN_AN_A
88H422393N_AN_A6.03N_AN_AN_A
89H432494N_AN_A4.14N_AN_AN_A
90H11972N_AN_A8.16N_AN_AN_A
91H121073N_AN_A8.68N_AN_AN_A
92H7668N_AN_A6.51N_AN_AN_A
93H8668N_AN_A6.51N_AN_AN_A
94H9769N_AN_A8.01N_AN_AN_A
95H10870N_AN_A8.01N_AN_AN_A
96H2254N_AN_A4.81N_AN_AN_A
97H1153N_AN_A4.14N_AN_AN_A
98H3355N_AN_A2.0N_AN_AN_A
99H4356N_AN_A2.0N_AN_AN_A
100H5457N_AN_A2.0N_AN_AN_A
101H6558N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:865.188373309
C13N14 Mass data:892.278953929
C12N15 Mass data:872.167617561
C13N15 Mass data:899.258198182

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ape; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bta; btk; bur; cac; cal; cbu; ccr; cef; cel; cfa; chy; cjk; cme; cne; cpe; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; gka; hal; hma; hsa; ilo; lic; lil; lpf; lpn; lpp; mac; map; mba; mb; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mtc; mth; mtu; neu; nfa; noc; nph; nwi; oih; pab; pae; pai; par; pfa; pfl; pfo; pfu; pha; pho; plu; ppr; ppu; psb; psp; pst; pto; ptr; pub; reu; rno; rpa; rso; rsp; rty; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sfl; sfx; sil; sma; sme; son; spt; ssc; sso; ssp; stm; st; stt; sty; tac; tbr; tcr; tfu; tko; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xla; xoo; xtr; ype; ypk; ypm; yps; aav; aba; abo; ade; aeh; aha; ajs; aor; art; azo; bam; bch; bcn; bmf; bpm; bte; btl; bxe; chu; cno; cpf; cpr; csa; dge; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gfo; gme; hch; hwa; jan; ko; lma; mag; maq; mav; mbo; mes; mgm; mkm; mmc; mmr; msm; mst; mva; nar; nca; net; nha; nmu; osa; pat; pcr; pde; pen; pin; pis; pna; pol; rde; reh; ret; rfr; rha; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; she; shm; shw; sit; sru; ssn; sto; sus; swo; ypa; ypn; acr; afm; afw; ani; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cbo; cdf; ckl; cmi; drm; dsy; ecv; eli; ent; fjo; ftn; gur; har; hne; kra; mbb; mbu; mgi; mhu; mjl; mms; mmw; mpt; msi; mxa; oan; pap; pas; pau; pcl; pic; pla; pmy; ppf; prw; rci; rrs; rsh; rsq; sah; saj; sao; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; sth; stp; swi; tet; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb
Similar Structure:
Comments: