Standard Compound Records

Database Entry: cq_00320

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;D-threo-Isocitric acid
Synonyms:(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;D-threo-Isocitric acid;6061-97-8;C00451;(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid;(+)-threo-isocitrate;(+)-threo-isocitric acid;(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3S)-Isocitrate;D-(+)-threo-isocitric acid(2R,3S)-Isocitric acid;3-carboxy-2,3-dideoxy-L-threo-pentaric acid;D-threo-isocitrate;DS-threo-isocitrate;DS-threo-isocitric acid;ICI;ICT;Isocitrate;Isocitric acid;Threo-DS(+)-isocitrate;Threo-DS(+)-isocitric acid;Threo-d-(+)-isocitrate;Threo-d-(+)-isocitric acid;Threo-isocitrate;D-isocitrate;threo-Ds-isocitrate;I-CIT;pentaric acid, 3-carboxy-2,3-dideoxy-
Molecular Weight:192.12352
Formula:C6H8O7
CAS:6061-97-8;30810-51-6;320-77-4
Isomeric SMILES:C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O
Canonical SMILES:C(C(C(C(=O)O)O)C(=O)O)C(=O)O
InChI:InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:52.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.34 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00451
PubChem SID:3739
PubChem CID:439238
ChemIDplus:
CHEBI:15562
HMDB:|HMDB01874|
PDB Component ID:|ICT|
MetaCyc ID:|CPD-1941||threo-d(s)-iso-citrate|
UM-BBD ID:
BMRB ID:|D_threo_isocitric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00048 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01874||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3212020,19,18,82239.645.731N_AN_A
2C3201921,17,15,74471.777.740N_AN_A
3C2191821,16,5,61130.635.120N_AN_A
4C4181721,14,1155178.5186.976N_AN_A
5C4171620,13,1066173.0186.745N_AN_A
6O151420,499N_AN_AN_AN_A
7C4161519,12,933177.5185.176N_AN_A
8O141318,31010N_AN_AN_AN_A
9O1110181110N_AN_AN_AN_A
10O131217,21212N_AN_AN_AN_A
11O109171312N_AN_AN_AN_A
12O121116,177N_AN_AN_AN_A
13O981687N_AN_AN_AN_A
14H8721N_AN_A3.094.365N_AN_A
15H7620N_AN_A4.415.415N_AN_A
16H5519N_AN_A2.3354.034N_AN_A
17H6519N_AN_A2.5854.516N_AN_A
18H4415N_AN_A4.141.483N_AN_A
19H3314N_AN_A12.356.813N_AN_A
20H2213N_AN_A12.356.721N_AN_A
21H1112N_AN_A12.356.471N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01874||

C12N14 Mass data:192.027002612
C13N14 Mass data:198.047131638
C12N15 Mass data:192.027002612
C13N15 Mass data:198.047131638

Miscellanea

Order_Status:DONE
Organism:hsa; aaeo63363; afer243159; aful2234; agos-xxx-01; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; bant260779; bant261594; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; eco; ecol199310; ecol83334-1; ecoo157; ecun-xxx-01; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pchl-e25-01; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_02671||cq_00226|
Comments: