Standard Compound Records

Database Entry: cq_01175

2D-Structure

3D-Structure

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Basic Information

Name:Lauroyl-CoA;Lauroyl coenzyme A;Dodecanoyl-CoA
Synonyms:Lauroyl-CoA;Lauroyl coenzyme A;Dodecanoyl-CoA;14214-87-0;6244-92-4;Coenzyme A, S-dodecanoate;Coenzyme A, lauroyl-;Dodecanoyl-coa;Lauroyl-coa;Lauroyl-coenzyme A;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3S)-3-hydroxy-3-[2-(2-lauroylthioethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3S)-3-[2-(2-dodecanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3S)-3-hydroxy-2,2-dimethyl-3-[oxo-[2-[oxo-[2-(1-oxododecylthio)ethylamino]methyl]ethylamino]methyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3S)-3-[2-(2-dodecanoylsulfanylethylcarbamoyl)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-dodecanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-dodecanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[oxo-[2-[oxo-[2-(1-oxododecylthio)ethylamino]methyl]ethylamino]methyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-dodecanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-(2-lauroylthioethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
Molecular Weight:949.836603
Formula:C33H58N7O17P3S
CAS:14214-87-0;6244-92-4
Isomeric SMILES:CCCCCCCCCCCC(=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:CCCCCCCCCCCC(=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/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:2.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.35 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01832
PubChem SID:742896
PubChem CID:165436
ChemIDplus:006244924
CHEBI:15521
HMDB:|HMDB03571|
PDB Component ID:
MetaCyc ID:|LAUROYLCOA-CPD|
UM-BBD ID:|c0567|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C19266102,13,14,151114.1N_AN_AN_A
2C19367116,16,17,182216.2N_AN_AN_A
3C19467116,19,20,213216.2N_AN_AN_A
4C3845877,78,112020152.5N_AN_AN_A
5C3855979,83,122121140.5N_AN_AN_A
6C21027592,104,36,374422.7N_AN_AN_A
7C210477102,106,40,415531.8N_AN_AN_A
8C210679104,108,44,456629.3N_AN_AN_A
9C210881106,110,48,497729.6N_AN_AN_A
10C211083108,109,52,538829.6N_AN_AN_A
11C210982110,107,50,519929.6N_AN_AN_A
12C210780109,105,46,47101029.3N_AN_AN_A
13C210578107,103,42,43111129.1N_AN_AN_A
14C210376105,100,38,39121226.2N_AN_AN_A
15C210073103,86,32,33131344.0N_AN_AN_A
16C21017499,87,34,35141435.1N_AN_AN_A
17C29972101,82,30,31151537.1N_AN_AN_A
18C2987197,81,28,29161637.7N_AN_AN_A
19C2977098,76,26,27171736.8N_AN_AN_A
20C29568114,72,22,23181861.9N_AN_AN_A
21C29669116,73,24,25191962.1N_AN_AN_A
22C4916589,90,792525119.5N_AN_AN_A
23C4896391,80,772929156.0N_AN_AN_A
24C4906491,78,833030150.0N_AN_AN_A
25C31148795,115,71,57222278.5N_AN_AN_A
26C311386115,111,66,56262670.8N_AN_AN_A
27C311588114,113,74,58272774.7N_AN_AN_A
28C311184113,83,71,54323290.3N_AN_AN_A
29C31128588,116,65,55282877.2N_AN_AN_A
30C48761101,81,602323173.5N_AN_AN_A
31C48660100,59,762424199.5N_AN_AN_A
32C48862112,82,613131172.0N_AN_AN_A
33C41168993,94,96,112333336.4N_AN_AN_A
34N805489,7,83434N_AN_AN_AN_A
35N775184,893737N_AN_AN_AN_A
36N785284,903838N_AN_AN_AN_A
37N795385,913939N_AN_AN_AN_A
38N815598,87,93535N_AN_AN_AN_A
39N825699,88,103636N_AN_AN_AN_A
40N835785,90,1114040N_AN_AN_AN_A
41O6641113,24343N_AN_AN_AN_A
42O6540112,14444N_AN_AN_AN_A
43O6742117,34646N_AN_AN_AN_A
44O6842117,44746N_AN_AN_AN_A
45O6943118,54949N_AN_AN_AN_A
46O7044119,65151N_AN_AN_AN_A
47O6035874141N_AN_AN_AN_A
48O5934864242N_AN_AN_AN_A
49O6136884545N_AN_AN_AN_A
50O62371174846N_AN_AN_AN_A
51O63381185049N_AN_AN_AN_A
52O64391195251N_AN_AN_AN_A
53O7145114,1115555N_AN_AN_AN_A
54O724695,1185353N_AN_AN_AN_A
55O734796,1195454N_AN_AN_AN_A
56O7448115,1175656N_AN_AN_AN_A
57O7549118,1195757N_AN_AN_AN_A
58P1179067,68,62,745858N_AN_AN_AN_A
59P1189169,63,72,755959N_AN_AN_AN_A
60P1199270,64,73,756060N_AN_AN_AN_A
61S765097,866161N_AN_AN_AN_A
62H131192N_AN_A0.86N_AN_AN_A
63H141192N_AN_A0.86N_AN_AN_A
64H151192N_AN_A0.86N_AN_AN_A
65H161293N_AN_A1.11N_AN_AN_A
66H171293N_AN_A1.11N_AN_AN_A
67H181293N_AN_A1.11N_AN_AN_A
68H191294N_AN_A1.11N_AN_AN_A
69H201294N_AN_A1.11N_AN_AN_A
70H211294N_AN_A1.11N_AN_AN_A
71H3620102N_AN_A1.26N_AN_AN_A
72H3720102N_AN_A1.26N_AN_AN_A
73H4022104N_AN_A1.26N_AN_AN_A
74H4122104N_AN_A1.26N_AN_AN_A
75H4424106N_AN_A1.26N_AN_AN_A
76H4524106N_AN_A1.26N_AN_AN_A
77H4826108N_AN_A1.26N_AN_AN_A
78H4926108N_AN_A1.26N_AN_AN_A
79H5228110N_AN_A1.26N_AN_AN_A
80H5328110N_AN_A1.26N_AN_AN_A
81H5027109N_AN_A1.3N_AN_AN_A
82H5127109N_AN_A1.3N_AN_AN_A
83H4625107N_AN_A1.29N_AN_AN_A
84H4725107N_AN_A1.29N_AN_AN_A
85H4223105N_AN_A1.29N_AN_AN_A
86H4323105N_AN_A1.29N_AN_AN_A
87H3821103N_AN_A1.62N_AN_AN_A
88H3921103N_AN_A1.62N_AN_AN_A
89H3218100N_AN_A2.4N_AN_AN_A
90H3318100N_AN_A2.4N_AN_AN_A
91H3419101N_AN_A2.44N_AN_AN_A
92H3519101N_AN_A2.44N_AN_AN_A
93H301799N_AN_A3.48N_AN_AN_A
94H311799N_AN_A3.48N_AN_AN_A
95H281698N_AN_A3.87N_AN_AN_A
96H291698N_AN_A3.87N_AN_AN_A
97H261597N_AN_A3.13N_AN_AN_A
98H271597N_AN_A3.13N_AN_AN_A
99H221395N_AN_A4.035N_AN_AN_A
100H231395N_AN_A4.285N_AN_AN_A
101H241496N_AN_A3.825N_AN_AN_A
102H251496N_AN_A4.075N_AN_AN_A
103H5732114N_AN_A3.91N_AN_AN_A
104H5631113N_AN_A3.66N_AN_AN_A
105H5833115N_AN_A3.65N_AN_AN_A
106H5429111N_AN_A6.03N_AN_AN_A
107H5530112N_AN_A4.14N_AN_AN_A
108H11984N_AN_A8.16N_AN_AN_A
109H121085N_AN_A8.68N_AN_AN_A
110H7680N_AN_A6.51N_AN_AN_A
111H8680N_AN_A6.51N_AN_AN_A
112H9781N_AN_A8.01N_AN_AN_A
113H10882N_AN_A8.01N_AN_AN_A
114H2266N_AN_A4.81N_AN_AN_A
115H1165N_AN_A4.14N_AN_AN_A
116H3367N_AN_A2.0N_AN_AN_A
117H4368N_AN_A2.0N_AN_AN_A
118H5469N_AN_A2.0N_AN_AN_A
119H6570N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:949.282273694
C13N14 Mass data:982.392983341
C12N15 Mass data:956.261517946
C13N15 Mass data:989.372227594

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; cal; cbu; ccr; cef; cel; cfa; chy; cjk; cme; cne; cps; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dn; r; 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; ftu; gga; gka; hal; hma; hsa; ilo; lic; lil; lpf; lpn; lpp; mac; map; mba; mbo; mja; mka; mle; ml; 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; sto; stt; sty; tac; tb; tcr; tfu; tko; 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; csa; dge; dncr; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gfo; gme; hch; hwa; jan; ko; lma; mag; maq; mav; mes; mgm; mkm; mlo; mmc; mmr; msm; mst; mva; nar; nca; net; nha; nmu; osa; pat; pcr; pde; pen; pin; 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; sus; tbr; ypa; ypn; acr; afm; afw; ani; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cbd; cmi; drm; dsy; ecv; eli; ent; fjo; ftn; gur; har; hne; kra; mbb; mbu; mgi; mhu; mjl; mms; mmw; mpt; msi; mxa; oan; pap; 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;hmdb;biocyc;um-bbd
Similar Structure:
Comments: