Standard Compound Records

Database Entry: cq_00045

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Ascorbate;Ascorbic acid;L-Ascorbate;L-Ascorbic acid;Vitamin C
Synonyms:Ascorbate;Ascorbic acid;L-Ascorbate;L-Ascorbic acid;Vitamin C;129940-97-2;134-03-2;14536-17-5;3-Keto-L-gulofuranolactone;3-Oxo-L-gulofuranolactone;3-Oxo-L-gulofuranolactone (enol form);30208-61-8;50-81-7;50976-75-5;56172-55-5;56533-05-2;57304-74-2;57606-40-3;89924-69-6;ASCORBIC ACID;Acide ascorbique [INN-French];Acido ascorbico [INN-Spanish];Acidum ascorbicum [INN-Latin];Acidum ascorbinicum;Adenex;Allercorb;Antiscorbic vitamin;Antiscorbutic vitamin;Arco-cee;Ascoltin;Ascor-B.I.D.;Ascorb;Ascorbajen;Ascorbic acid [BAN:INN:JAN];Ascorbicap;Ascorbutina;Ascorin;Ascorteal;Ascorvit;C-Level;C-Long;C-Quin;C-Span;C-Vimin;CCRIS 57;CE-VI-Sol;Cantan;Cantaxin;Caswell No. 061B;Catavin C;Ce-Mi-Lin;Cebicure;Cebid;Cebion;Cebione;Cecon;Cee-caps TD;Cee-vite;Cegiolan;Ceglion;Celaskon;Celin;Cemagyl;Cemill;Cenetone;Cenolate;Cereon;Cergona;Cescorbat;Cetamid;Cetane;Cetane-Caps TC;Cetane-caps TD;Cetemican;Cevalin;Cevatine;Cevex;Cevi-bid;Cevimin;Cevital;Cevitamic acid;Cevitamin;Cevitan;Cevitex;Cewin;Chromagen;Ciamin;Cipca;Citriscorb;Colascor;Concemin;Cortalex;Davitamon C;Dora-C-500;Duoscorb;EINECS 200-066-2;FEMA No. 2109;Ferancee;Ferrous ascorbate;HSDB 818;Hex-2-enonic acid gamma-lactone, L-threo-;Hicee;Hybrin;IDO-C;Kyselina askorbova [Czech];L(+)-Ascorbic acid;L-3-Ketothreohexuronic acid lactone;L-Lyxoascorbic acid;L-Xyloascorbic acid;L-threo-Hex-2-enonic acid, gamma-lactone;Laroscorbine;Lemascorb;Liqui-Cee;Mediatric;Meri-C;NCI-C54808;NSC 33832;Natrascorb;Natrascorb injectable;Planavit C;Proscorbin;Redoxon;Ribena;Roscorbic;Scorbacid;Scorbu-C;Secorbate;Stuartinic;Testascorbic;Tolfrinic;Vicelat;Vicomin C;Viforcit;Viscorin;Vitace;Vitacee;Vitacimin;Vitacin;Vitamisin;Vitascorbol;Xitix;ce lent;(2S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one;HMDB00044;
Molecular Weight:176.12412
Formula:C6H8O6
CAS:129940-97-2;134-03-2;14536-17-5;30208-61-8;50-81-7;50976-75-5;56172-55-5;56533-05-2;57304-74-2;57606-40-3;89924-69-6
Isomeric SMILES:C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O
Canonical SMILES:C(C(C1C(=O)C(=C(O1)O)O)O)O
InChI:InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
Experimental Water Solubility:400 mg/mL at 40 oC [MERCK INDEX (1996)]
Predicted Water Solubility:257 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.85 [AVDEEF,A (1997)]
Predicted LogP(octanol-water):-0.5 [Predicted by PubChem via XLOGP]; -1.86 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00072
PubChem SID:148575
PubChem CID:5785
ChemIDplus:000050817
CHEBI:17208
HMDB:|HMDB00044|
PDB Component ID:
MetaCyc ID:|ASCORBATE|
UM-BBD ID:
BMRB ID:|L-ascorbate|

NMR related

MMCD Experimental_NMR: expnmr_00174 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00044||

HMDB_EXPERIMENTAL_HSQC: HMDB00044||

HMDB_PREDICTED_HNMR: HMDB00044 ||

HMDB_PREDICTED_CNMR: HMDB00044 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191814,16,20,75576.8N_AN_AN_A
2O141319,151212N_AN_AN_AN_A
3C4161519,17,933197.5N_AN_AN_A
4C4151414,17,1066173.5N_AN_AN_A
5C4171616,15,1144114.5N_AN_AN_A
6O981699N_AN_AN_AN_A
7O111017,21010N_AN_AN_AN_A
8O10915,11111N_AN_AN_AN_A
9C3201919,18,13,82270.2N_AN_AN_A
10C2181720,12,5,61163.9N_AN_AN_A
11O131220,488N_AN_AN_AN_A
12O121118,377N_AN_AN_AN_A
13H7619N_AN_A4.43N_AN_AN_A
14H8720N_AN_A3.83N_AN_AN_A
15H5518N_AN_A3.555N_AN_AN_A
16H6518N_AN_A3.805N_AN_AN_A
17H2211N_AN_A10.7N_AN_AN_A
18H1110N_AN_A15.0N_AN_AN_A
19H4413N_AN_A4.81N_AN_AN_A
20H3312N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00044||

C12N14 Mass data:176.032087989
C13N14 Mass data:182.052217016
C12N15 Mass data:176.032087989
C13N15 Mass data:182.052217016

Miscellanea

Order_Status:DONE
Organism:ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bja; bld; bli; bmb; bme; bms; bpe; bsu; btk; bur; cal; ccr; cef; cel; cgb; cgl; cjk; cme; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dme; dmgr; dncr; dtni; dyli; eath; eba; ebna; eco; ecsi; egar; egma; egra; ehan; ehvu; el; o; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gvi; map; mbo; mle; mlo; mpa; mtc; mtu; nfa; noc; nph; nwi; oih; pae; plu; pmt; ppu; psp; rba; rpa; rso; rsp; sco; sil; sma; sme; spa; spb; spo; spz; syc; syn; syw; tbr; tcr; tfu; xac; xcb; xcc; xfa; xft; hsa; abo; aci; aeh; azo; bab; baf; bas; bbu; bfl; bga; bha; bhe; blo; bma; bmf; bpa; bpm; bpn; bps; bqu; bte; buc; bxe; cab; cac; cbu; cca; cch; cdi; cmu; cpa; cpe; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; cvi; dar; dde; dra; dvu; eca; ecc; ece; eci; ecj; ecp; ecs; efa; elco; emte; espu; fal; fnu; fra; ftf; fth; gbe; gfo; gka; gme; gox; gsu; hch; hdu; hin; hit; hma; hso; hwa; ilo; ko; lac; lic; lil; lin; ljo; lla; lma; lmf; lmo; lpf; lpl; lpn; lpp; lsa; lsl; lxx; mag; maq; mav; mcp; mes; mfl; mga; mge; mhj; mhp; mhy; mmo; mmy; mpe; mpn; mpu; msm; msu; msy; mta; nar; net; neu; ngo; nma; nme; osa; pac; pat; pca; pcu; pen; pfl; pfo; pha; plt; pmu; pol; ppr; psb; pst; rde; reh; ret; reu; rfr; rha; rme; rpb; rpc; rpd; rru; saa; sab; sac; sag; sak; sam; san; sao; sar; sas; sau; sav; sbo; sdn; sdy; sec; sep; ser; sfl; sfx; sgl; sha; she; shm; smu; son; spg; sph; spi; spj; spk; spm; spn; spr; sps; spt; spy; ssn; ssp; stc; sth; stl; stm; stt; sty; syd; sye; syf; syg; tbd; tde; tpa; tte; vch; vfi; vpa; vvu; vvy; xcv; xoo; ypa; ype; ypk; ypm; ypn; yps; zmo; aaeo63363; amar234826; anthra; asp62977; asp76114; bant260779; bant261594; bbac264462; bbro518; bbur139; bcer288681; bfra295405; bgar290434; bhal86665; bhen283166; blic279010; bmel29459; bpar519; bper520; bqui283165; bsub1423; bsui204722; bthe226186; cace1488; cbur227377; cdip1717; ceff196164; cglu196627; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; ecun-xxx-01; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf71421; hmar272569; hpyl85963; hsp64091; human; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mxan246197; ncra-xx3-01; nfar247156; nmen65699; noce323261; nost-pcc-01; nsp103690; nwin323098; oihe182710; pacn267747; paer287; pgin242619; pint246198; plum243265; pmar167539; ppro298386; psp117; psp264201; psyr223283; ptor263820; rpal258594; rsol305; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp1148; ssp84588; sthe264199; sthe299768; styp99287; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; ade; bbt; bci; bcy; bra; bta; cfa; cfe; dge; ecv; eli; gga; hne; jan; lbu; ldb; mfa; mmc; mmr; mmu; mxa; nha; nmu; pau; pla; rno; rpe; sal; sat; sen; sfr; sfv; shn; sit; smd; sru; tet; xla; xom
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: