Standard Compound Records

Database Entry: cq_00358

2D-Structure

3D-Structure

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Basic Information

Name:Folate;Pteroylglutamic acid;Folic acid
Synonyms:Folate;Pteroylglutamic acid;Folic acid;33609-88-0;36653-55-1;4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-;59-30-3;6484-89-5;AI3-26387;Acfol (Spain);Acide folique [INN-French];Acido folico [INN-Spanish];Acidum folicum [INN-Latin];Acifolic;Antianemia factor;CCRIS 666;Cytofol;EINECS 200-419-0;FOLIC ACID;Facid;Factor U;Folacid;Folacin;Folaemin [Netherlands];Folan;Folasic (Australia);Folbal;Folcidin;Folcidin (VAN);Folcysteine;Foldine [France];Folettes;Foliamin;Folic acid [BAN:INN:JAN];Folic acid dihydrate;Folicet;Folico (Italy);Folina (Italy);Folipac;Folsan;Folsaure;Folsav;Folvite;Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-;Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L;Glutamic acid, pteroyl-, L-;HSDB 2002;Incafolic;Kyselina listova [Czech];L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-;L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-;L-Glutamic acid, N-(4-((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-;Liver Lactobacillus casei factor;Millafol;Mission Prenatal;Mittafol;N-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acid;N-(4-((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid;N-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid;NSC 3073;Nifolin [Denmark];Novofolacid [Canada];PGA;PGA (VAN);Pteglu;Pteroyl-L-glutamic acid;Pteroyl-L-monoglutamic acid;Pteroylmonoglutamate;Pteroylmonoglutamic acid;USAF CB-13;Vitamin B11;Vitamin B9;Vitamin Bc;Vitamin Be;Vitamin M;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxo-methyl]amino]pentanedioic acid;HMDB00121;;Dosfolat B activ;Foldine;Pteroyl-L-glutamate;Pteroyl-L-monoglutamate;Pteroylglutamate;2-[[4-[(2-amino-4-hydroxy-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular Weight:441.39746
Formula:C19H19N7O6
CAS:33609-88-0;36653-55-1;59-30-3;6484-89-5
Isomeric SMILES:C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Canonical SMILES:C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
InChI:InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Experimental Water Solubility:0.0016 mg/mL [MERCK INDEX (1983)]
Predicted Water Solubility:0.0782 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.04 [Predicted by ALOGPS]; -2.5 [Predicted by PubChem via XLOGP]; -2.81 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00504
PubChem SID:148901
PubChem CID:6037
ChemIDplus:000059303
CHEBI:27470
HMDB:|HMDB00121|
PDB Component ID:|FOL|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|Folate|

NMR related

MMCD Experimental_NMR: expnmr_00301 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00121||

HMDB_EXPERIMENTAL_HSQC: HMDB00121||

HMDB_PREDICTED_HNMR: HMDB00121 ||

HMDB_PREDICTED_CNMR: HMDB00121 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3393237,47,1111128.5N_AN_AN_A
2C3403238,47,1221128.5N_AN_AN_A
3C3373139,46,933113.5N_AN_AN_A
4C3383140,46,1043113.5N_AN_AN_A
5C3332745,26,888148.0N_AN_AN_A
6C2504249,51,17,185526.0N_AN_AN_A
7C2494150,34,15,166630.4N_AN_AN_A
8C2484045,32,13,147747.4N_AN_AN_A
9C4473939,40,4199122.5N_AN_AN_A
10C4463837,38,321010151.0N_AN_AN_A
11C4453733,48,281111138.5N_AN_AN_A
12C4443643,36,281414133.5N_AN_AN_A
13C4433544,30,261515143.0N_AN_AN_A
14C4363044,27,221717156.5N_AN_AN_A
15C4423429,30,271919153.5N_AN_AN_A
16C3514350,35,31,19121254.9N_AN_AN_A
17C4342849,24,201313177.5N_AN_AN_A
18C4413347,31,231616167.5N_AN_AN_A
19C4352951,25,211818175.0N_AN_AN_A
20N292342,3,42020N_AN_AN_AN_A
21N302443,42,52525N_AN_AN_AN_A
22N262033,432222N_AN_AN_AN_A
23N282245,442323N_AN_AN_AN_A
24N272136,422626N_AN_AN_AN_A
25N322648,46,72121N_AN_AN_AN_A
26N312551,41,62424N_AN_AN_AN_A
27O241834,12727N_AN_AN_AN_A
28O251935,23131N_AN_AN_AN_A
29O2216363030N_AN_AN_AN_A
30O2014342827N_AN_AN_AN_A
31O2317412929N_AN_AN_AN_A
32O2115353231N_AN_AN_AN_A
33H171250N_AN_A2.09N_AN_AN_A
34H181250N_AN_A2.09N_AN_AN_A
35H151149N_AN_A2.23N_AN_AN_A
36H161149N_AN_A2.23N_AN_AN_A
37H131048N_AN_A4.32N_AN_AN_A
38H141048N_AN_A4.32N_AN_AN_A
39H191351N_AN_A4.46N_AN_AN_A
40H11939N_AN_A7.56N_AN_AN_A
41H12940N_AN_A7.56N_AN_AN_A
42H9837N_AN_A6.61N_AN_AN_A
43H10838N_AN_A6.61N_AN_AN_A
44H8733N_AN_A7.84N_AN_AN_A
45H3329N_AN_A6.63N_AN_AN_A
46H4329N_AN_A6.63N_AN_AN_A
47H5430N_AN_A4.0N_AN_AN_A
48H7632N_AN_A6.62N_AN_AN_A
49H6531N_AN_A8.88N_AN_AN_A
50H1124N_AN_A12.35N_AN_AN_A
51H2225N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:441.139681379
C13N14 Mass data:460.203423297
C12N15 Mass data:448.118925631
C13N15 Mass data:467.182667549

Miscellanea

Order_Status:DONE
Organism:aci; ago; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; cjk; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctr; cvi; dag; dame; dar; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecu; efa; egma; ehvu; emtr; eosa; esbi; estu; ezma; fnu; ftu; gga; gka; gsu; gvi; hdu; hin; hit; hma; hsa; ilo; lac; lin; ljo; lla; lmf; l; o; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mge; mle; mlo; mmo; mmu; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; par; pfa; pfl; pfo; pgi; pha; plu; pmu; poy; ppr; ppu; psb; psp; pst; rba; rco; reu; rfe; rpa; rso; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; s; c; sep; ser; sfl; sfx; sha; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; tbd; tbr; tcr; tma; tpv; uur; vch; vfi; vpa; vvu; vvy; wbr; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; aeh; aha; ajs; art; ayw; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bps; bte; bxe; chu; cno; cpf; cpr; csa; daga; eci; ecp; esja; espu; ftf; fth; ftl; gbe; gfo; gme; hch; hha; hne; hso; hwa; ko; ldb; lma; lmo; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mkm; mmc; mmr; msm; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pen; pin; pna; pol; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rno; rpb; rpc; rpd; rpe; rsp; saa; sab; sal; sao; saz; sbo; sde; sdn; sdy; sec; sfr; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sth; tcx; xla; ypa; ypn; afm; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bta; btl; bvi; cbd; cbe; cfa; cfe; ckl; dno; ecv; eli; ent; fjo; fps; ftn; ftw; gur; har; kra; lbu; llm; lre; mbb; mgi; mjl; mms; mmw; mpt; nmc; oan; ooe; pau; pic; pla; pmy; pnu; ppf; prw; rsh; rsq; sah; saj; sbl; sbm; sfv; slo; smd; spc; spf; spu; ssa; ste; swi; tan; tet; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_17493|
Comments: