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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:17:37 UTC

Update Date

2021-09-26 23:03:53 UTC

HMDB ID

HMDB0251718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Egtazic acid

Description

ethylene glycol bis(2-aminoethyl)tetraacetic acid, also known as EGTA or [ethylenebis(oxyethylenenitrilo)]tetraacetic acid, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. ethylene glycol bis(2-aminoethyl)tetraacetic acid is a very strong basic compound (based on its pKa). A diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-ethyl group respectively. This compound has been identified in human blood as reported by (PMID: 31557052 ). Egtazic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Egtazic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1572004221604382D          

 26 25  0  0  0  0            999 V2000
    4.4334    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    4.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    5.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  5  1  0  0  0  0
 26  4  1  0  0  0  0
 26  6  1  0  0  0  0
M  END

HMDB0251718
     RDKit          3D
Egtazic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.7165   -3.8491    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.9375   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -3.2770   -1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.6003    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.6683   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0257   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.7717    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.1527    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.5954   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    0.8968   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.3328   -1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.8720   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.3564   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.8375   -0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -0.5146   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.1662   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.6571   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -2.5216    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.7685    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.1240    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    2.9421    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.6063    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6465    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.6795   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.5595   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    3.0112   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -4.1144   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -1.6412    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.1683    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.0875   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.4397   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.3327    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.3026    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8757   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.0928   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.3373   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.2631    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.2065   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.3286   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.4737   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.0605    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.8235    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.1058   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -3.2150   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.5974   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.7474   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.1415    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.7286    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.8412    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    3.3852    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
M  END

  Mrv1572004221604382D          

 26 25  0  0  0  0            999 V2000
    4.4334    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    4.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    5.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  5  1  0  0  0  0
 26  4  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251718

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
DEFVIWRASFVYLL-UHFFFAOYSA-N

> <FORMULA>
C14H24N2O10

> <MOLECULAR_WEIGHT>
380.35

> <EXACT_MASS>
380.143094981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.131368810266906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-7.24736546540689

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6122732467862555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.155677881802707

> <JCHEM_PKA_STRONGEST_BASIC>
7.4492113857027675

> <JCHEM_POLAR_SURFACE_AREA>
174.14

> <JCHEM_REFRACTIVITY>
84.4326

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
EGTA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251718
     RDKit          3D
Egtazic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.7165   -3.8491    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.9375   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -3.2770   -1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.6003    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.6683   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0257   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.7717    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.1527    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.5954   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    0.8968   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.3328   -1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.8720   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.3564   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.8375   -0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -0.5146   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.1662   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.6571   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -2.5216    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.7685    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.1240    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    2.9421    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.6063    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6465    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.6795   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.5595   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    3.0112   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -4.1144   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -1.6412    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.1683    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.0875   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.4397   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.3327    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.3026    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8757   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.0928   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.3373   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.2631    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.2065   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.3286   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.4737   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.0605    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.8235    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.1058   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -3.2150   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.5974   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.7474   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.1415    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.7286    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.8412    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    3.3852    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.276   6.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.294   2.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.268   4.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.714   3.419   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.747   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.235   4.292   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.796   6.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.292   4.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.814   1.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.292   8.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.804   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -0.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.822   4.292   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.788   5.747   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.806   2.546   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       8.780   8.658   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.300   9.531   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.308   2.546   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.812   5.165   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.798  -0.364   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.318  -1.238   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.830   3.128   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.326   5.747   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.755   5.165   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.227   3.128   0.000  0.00  0.00           O+0
CONECT    1    3   15                                                       
CONECT    2    4   16                                                       
CONECT    3    1   25                                                       
CONECT    4    2   26                                                       
CONECT    5    6   25                                                       
CONECT    6    5   26                                                       
CONECT    7   11   15                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10   14   16                                                       
CONECT   11    7   17   18                                                  
CONECT   12    8   19   20                                                  
CONECT   13    9   21   22                                                  
CONECT   14   10   23   24                                                  
CONECT   15    1    7    8                                                  
CONECT   16    2    9   10                                                  
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25    3    5                                                       
CONECT   26    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0251718
HETATM    1  O1  UNL     1      -5.716  -3.849   0.704  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.215  -2.938  -0.003  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.823  -3.277  -1.281  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.084  -1.600   0.569  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.393  -0.668  -0.333  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.001  -1.026  -0.444  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.193  -0.772   0.804  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.898  -1.153   0.627  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.190  -0.595  -0.393  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.058   0.897  -0.382  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.672   1.333  -1.453  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.960   0.872  -1.475  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.777   1.356  -0.309  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.109   0.837  -0.369  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.171  -0.515  -0.075  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.502  -1.166  -0.026  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.599  -0.657  -0.250  1.00  0.00           O  
HETATM   18  O6  UNL     1       5.483  -2.522   0.320  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.053   1.769   0.058  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.023   2.124   1.501  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.867   2.942   1.974  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.103   1.606   2.400  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.611   0.647   0.185  1.00  0.00           C  
HETATM   24  C14 UNL     1      -4.048   1.680  -0.678  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.502   1.559  -1.786  1.00  0.00           O  
HETATM   26  O10 UNL     1      -4.128   3.011  -0.200  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.299  -4.114  -1.489  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.596  -1.641   1.563  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.095  -1.168   0.717  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.928  -2.087  -0.773  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.555  -0.440  -1.264  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.590  -1.333   1.686  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.216   0.303   1.097  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.586  -0.876  -1.406  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.823  -1.093  -0.372  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.091   1.337  -0.517  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.380   1.263   0.551  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.061  -0.207  -1.580  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.406   1.329  -2.430  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.760   2.474  -0.264  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.305   1.061   0.680  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.624  -0.824   0.868  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.623  -1.106  -0.871  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.999  -3.215  -0.204  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.108   1.597  -0.299  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.803   2.747  -0.466  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.472   1.142   3.220  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.158   0.729   1.206  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.709   0.841   0.253  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.999   3.385   0.147  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   23
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   19
CONECT   15   16   42   43
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   45   46
CONECT   20   21   21   22
CONECT   22   47
CONECT   23   24   48   49
CONECT   24   25   25   26
CONECT   26   50
END

HMDB0251718
     RDKit          3D
Egtazic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.7165   -3.8491    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.9375   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -3.2770   -1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.6003    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.6683   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0257   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.7717    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.1527    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.5954   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    0.8968   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.3328   -1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.8720   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.3564   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.8375   -0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -0.5146   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.1662   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.6571   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -2.5216    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.7685    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.1240    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    2.9421    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.6063    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6465    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.6795   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.5595   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    3.0112   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -4.1144   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -1.6412    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.1683    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.0875   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.4397   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.3327    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.3026    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8757   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.0928   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.3373   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.2631    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -0.2065   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.3286   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.4737   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.0605    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.8235    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.1058   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -3.2150   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.5974   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.7474   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.1415    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.7286    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.8412    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    3.3852    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid	ChEBI
[Ethylenebis(oxyethylenenitrilo)]tetraacetic acid	ChEBI
EGTA	ChEBI
Egtazic acid	ChEBI
Ethylene glycol bis(beta-aminoethyl ether)-N,N,n',n'-tetraacetic acid	ChEBI
Ethylene glycol-O,o'-bis(2-aminoethyl)-N,N,n',n'-tetraacetic acid	ChEBI
H4EGta	ChEBI
3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioate	Generator
[Ethylenebis(oxyethylenenitrilo)]tetraacetate	Generator
Egtazate	Generator
Ethylene glycol bis(b-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(b-aminoethyl ether)-N,N,n',n'-tetraacetic acid	Generator
Ethylene glycol bis(beta-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(β-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(β-aminoethyl ether)-N,N,n',n'-tetraacetic acid	Generator
Ethylene glycol-O,o'-bis(2-aminoethyl)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(2-aminoethyl)tetraacetate	Generator
2-[2-[2-[2-[Bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetate	Generator
Acid, egtazic	MeSH
Magnesium egta	MeSH
GEDTA	MeSH
Egtazic acid sodium salt	MeSH
Ethylene glycol bis(2-aminoethyl ether)tetraacetic acid	MeSH
Magnesium-egta	MeSH
Tetrasodium egta	MeSH
Egtazic acid disodium salt	MeSH
EGATA	MeSH
Glycoletherdiamine-N,N,n',n'-tetraacetic acid	MeSH
EGTA, tetrasodium	MeSH
Egtazic acid potassium salt	MeSH
Ethylene glycol tetraacetic acid	MeSH
Ethylenebis(oxyethylenenitrile)tetraacetic acid	MeSH

Chemical Formula

C₁₄H₂₄N₂O₁₀

Average Molecular Weight

380.35

Monoisotopic Molecular Weight

380.143094981

IUPAC Name

3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid

Traditional Name

EGTA

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChI Key

DEFVIWRASFVYLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Dialkyl ether
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:30740 )
tetracarboxylic acid (CHEBI:30740 )
diether (CHEBI:30740 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.9	ALOGPS
logP	-7.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	84.43 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.647	30932474
DeepCCS	[M-H]-	182.29	30932474
DeepCCS	[M-2H]-	215.176	30932474
DeepCCS	[M+Na]+	190.741	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Egtazic acid	OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	3330.2	Standard polar	33892256
Egtazic acid	OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	2458.7	Standard non polar	33892256
Egtazic acid	OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	2961.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1921000000-44692988d23e1f23c4c4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egtazic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 10V, Positive-QTOF	splash10-001r-0219000000-8711a231ba057a7401a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 20V, Positive-QTOF	splash10-000i-1859000000-568fff87b59a970e443e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 40V, Positive-QTOF	splash10-01p9-1950000000-1707e60a92b90d9b7349	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 10V, Negative-QTOF	splash10-004i-0219000000-4e1dc25641ef7061ca8d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 20V, Negative-QTOF	splash10-004i-0839000000-c5c0082a2e0766928840	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 40V, Negative-QTOF	splash10-001i-5910000000-d81f3e2399de70e37606	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 10V, Positive-QTOF	splash10-01q9-0009000000-cd2d69b44b22e24edb7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 20V, Positive-QTOF	splash10-03di-0019000000-7703087f6187ae233960	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 40V, Positive-QTOF	splash10-03k9-7911000000-bee65bc984e43fd5c9ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 10V, Negative-QTOF	splash10-0400-0009000000-03f8da3ac9c316324d10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 20V, Negative-QTOF	splash10-00n0-0679000000-425f021afac1d1f14309	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egtazic acid 40V, Negative-QTOF	splash10-0c00-6920000000-b38f158d015fafa9e17b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

EGTA_(chemical)

METLIN ID

Not Available

PubChem Compound

6207

PDB ID

Not Available

ChEBI ID

30740

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Egtazic acid (HMDB0251718)

MOL for HMDB0251718 (Egtazic acid)

3D MOL for HMDB0251718 (Egtazic acid)

3D SDF for HMDB0251718 (Egtazic acid)

3D-SDF for HMDB0251718 (Egtazic acid)

PDB for HMDB0251718 (Egtazic acid)

3D PDB for HMDB0251718 (Egtazic acid)

SMILES for HMDB0251718 (Egtazic acid)

INCHI for HMDB0251718 (Egtazic acid)

Structure for HMDB0251718 (Egtazic acid)

3D Structure for HMDB0251718 (Egtazic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra