NP-MRD: Showing NP-Card for Folic acid (NP0000386)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:41:48 UTC

NP-MRD ID

NP0000386

Natural Product DOI

https://doi.org/10.57994/2768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Folic acid

Description

Folic acid or folate, is a vitamin that belongs to the class of compounds known as pterins. Chemically, folate consists of three distinct chemical moieties linked together. A pterin (2-amino-4-hydroxy-pteridine) linked by a methylene bridge to a p-aminobenzoyl group that in turn is linked through an amide linkage to glutamic acid. It is a member of the vitamin B family and is primarily known as vitamin B9. Folate is required for the body to make DNA and RNA and metabolize amino acids necessary for cell division for the hematopoietic system. As humans cannot make folate, it is required in the diet, making it an essential nutrient (i.E. A vitamin). Folate occurs naturally in many foods including mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by the enzyme known as dihydrofolate reductase. Tetrahydrofolate and methyltetrahydrofolate are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids and generate formic acid. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Folic acid is also used as a supplement by women during pregnancy to reduce the risk of neural tube defects (NTDs) in babies. Low levels in early pregnancy are believed to be the cause of more than half of babies born with NTDs (PMID: 28097362 ). Folic acid is also a microbial metabolite produced by Bifidobacterium and Lactobacillus (PMID: 22254078 ).

Structure

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

158
  Mrv1652305271900122D          

 32 34  0  0  1  0            999 V2000
   12.8598    0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0000121
     RDKit          3D
Folic acid
 51 53  0  0  0  0  0  0  0  0999 V2000
   10.4116   -1.4536    0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.2491    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885   -2.3168    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.1420   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -3.1171   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -0.8781   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6790   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.5884   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7870   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.4249    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.4016    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.0095    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0293    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.3242    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    0.2448    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.4496    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.9342   -0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.8388   -0.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9198   -0.5491   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.0072   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998   -1.1219    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3984   -1.0017    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779   -1.3757    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3884    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    1.5441    1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    1.7902    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.7160   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7578   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.6593   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    1.4714    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.2051    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.0373    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7824   -1.6825    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -1.3738   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.1388   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8327   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.1859    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.2588    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.3311    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.5107   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    1.5599   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -1.2611   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -0.6372   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247   -0.3188   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.9989   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184   -2.3352   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.7675    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9959   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.0742   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    2.6567   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.7969    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 32 51  1  0
M  END

158
  Mrv1652305271900122D          

 32 34  0  0  1  0            999 V2000
   12.8598    0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/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

> <INCHI_KEY>
OVBPIULPVIDEAO-LBPRGKRZSA-N

> <FORMULA>
C19H19N7O6

> <MOLECULAR_WEIGHT>
441.3975

> <EXACT_MASS>
441.139681375

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.056565993428265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.682200202289524

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173198454797142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3738517754186743

> <JCHEM_PKA_STRONGEST_BASIC>
2.086519926687477

> <JCHEM_POLAR_SURFACE_AREA>
208.99000000000004

> <JCHEM_REFRACTIVITY>
111.01120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000121
     RDKit          3D
Folic acid
 51 53  0  0  0  0  0  0  0  0999 V2000
   10.4116   -1.4536    0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.2491    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885   -2.3168    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.1420   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -3.1171   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -0.8781   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6790   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.5884   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7870   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.4249    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.4016    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.0095    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0293    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.3242    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    0.2448    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.4496    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.9342   -0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.8388   -0.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9198   -0.5491   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.0072   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998   -1.1219    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3984   -1.0017    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779   -1.3757    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3884    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    1.5441    1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    1.7902    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.7160   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7578   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.6593   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    1.4714    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.2051    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.0373    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7824   -1.6825    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -1.3738   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.1388   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8327   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.1859    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.2588    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.3311    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.5107   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    1.5599   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -1.2611   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -0.6372   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247   -0.3188   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.9989   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184   -2.3352   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.7675    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9959   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.0742   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    2.6567   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.7969    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 32 51  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 158                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      24.005   0.427   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.664   1.946   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      22.680  -1.888   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      23.987   5.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      21.320   5.036   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.574  -0.427   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      20.007  -0.359   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.347  -2.694   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.285  -1.913   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.574  -5.047   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.285  -5.100   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.241  -2.737   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.907  -5.047   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.338   0.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.332   1.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.662   2.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.670   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.339  -0.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.674  -0.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.678  -1.919   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.011  -1.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.345  -1.909   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.003   0.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.015  -2.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.672  -0.379   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.680  -2.705   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.656   4.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.908  -2.737   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.908  -4.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.680  -4.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.574  -1.967   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.241  -4.277   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   17                                                            
CONECT    3   19                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   31                                                            
CONECT    7   14   17                                                       
CONECT    8   20   21                                                       
CONECT    9   26   28                                                       
CONECT   10   29   32                                                       
CONECT   11   29   30                                                       
CONECT   12   31   32                                                       
CONECT   13   32                                                            
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   27                                                       
CONECT   17    2    7   18                                                  
CONECT   18   17   22   23                                                  
CONECT   19    1    3   14                                                  
CONECT   20    8   24   25                                                  
CONECT   21    8   26                                                       
CONECT   22   18   24                                                       
CONECT   23   18   25                                                       
CONECT   24   20   22                                                       
CONECT   25   20   23                                                       
CONECT   26    9   21   30                                                  
CONECT   27    4    5   16                                                  
CONECT   28    9   29   31                                                  
CONECT   29   10   11   28                                                  
CONECT   30   11   26                                                       
CONECT   31    6   12   28                                                  
CONECT   32   10   12   13                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0000121
HETATM    1  N1  UNL     1      10.412  -1.454   0.427  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.024  -1.249   0.253  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.188  -2.317   0.072  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.871  -2.142  -0.096  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.106  -3.117  -0.262  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.304  -0.878  -0.093  1.00  0.00           C  
HETATM    7  N3  UNL     1       4.992  -0.679  -0.261  1.00  0.00           N  
HETATM    8  C4  UNL     1       4.493   0.588  -0.250  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.013   0.787  -0.464  1.00  0.00           C  
HETATM   10  N4  UNL     1       2.246   0.425   0.692  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.831   0.402   0.617  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.042   0.009   1.674  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.326  -0.029   1.569  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.997   0.324   0.388  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.450   0.245   0.325  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.045  -0.450   1.175  1.00  0.00           O  
HETATM   17  N5  UNL     1      -4.153   0.934  -0.670  1.00  0.00           N  
HETATM   18  C11 UNL     1      -5.624   0.839  -0.715  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.920  -0.549  -1.139  1.00  0.00           C  
HETATM   20  C13 UNL     1      -7.318  -1.007  -1.231  1.00  0.00           C  
HETATM   21  C14 UNL     1      -8.000  -1.122   0.052  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.398  -1.002   1.136  1.00  0.00           O  
HETATM   23  O4  UNL     1      -9.378  -1.376   0.052  1.00  0.00           O  
HETATM   24  C15 UNL     1      -6.194   1.388   0.488  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.564   1.544   1.545  1.00  0.00           O  
HETATM   26  O6  UNL     1      -7.548   1.790   0.487  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.201   0.716  -0.662  1.00  0.00           C  
HETATM   28  C17 UNL     1       0.187   0.758  -0.559  1.00  0.00           C  
HETATM   29  C18 UNL     1       5.336   1.659  -0.066  1.00  0.00           C  
HETATM   30  N6  UNL     1       6.653   1.471   0.104  1.00  0.00           N  
HETATM   31  C19 UNL     1       7.138   0.205   0.090  1.00  0.00           C  
HETATM   32  N7  UNL     1       8.454  -0.037   0.253  1.00  0.00           N  
HETATM   33  H1  UNL     1      10.782  -1.683   1.357  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.046  -1.374  -0.382  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.783   0.139  -1.363  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.808   1.833  -0.774  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.724   0.186   1.574  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.542  -0.259   2.580  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.931  -0.331   2.386  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.628   1.511  -1.381  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.877   1.560  -1.599  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.278  -1.261  -0.558  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.470  -0.637  -2.198  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.925  -0.319  -1.898  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.336  -1.999  -1.776  1.00  0.00           H  
HETATM   46  H14 UNL     1      -9.718  -2.335  -0.070  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.764   2.767   0.588  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.680   0.996  -1.583  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.779   1.074  -1.410  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.893   2.657  -0.063  1.00  0.00           H  
HETATM   51  H19 UNL     1       9.075   0.797   0.392  1.00  0.00           H  
CONECT    1    2   33   34
CONECT    2    3    3   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   31
CONECT    7    8
CONECT    8    9   29   29
CONECT    9   10   35   36
CONECT   10   11   37
CONECT   11   12   12   28
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   24   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   22   23
CONECT   23   46
CONECT   24   25   25   26
CONECT   26   47
CONECT   27   28   28   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   31   31
CONECT   31   32
CONECT   32   51
END

HMDB0000121
     RDKit          3D
Folic acid
 51 53  0  0  0  0  0  0  0  0999 V2000
   10.4116   -1.4536    0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.2491    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885   -2.3168    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.1420   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -3.1171   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -0.8781   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6790   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.5884   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7870   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.4249    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.4016    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.0095    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0293    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.3242    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    0.2448    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.4496    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.9342   -0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.8388   -0.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9198   -0.5491   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.0072   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998   -1.1219    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3984   -1.0017    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779   -1.3757    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3884    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    1.5441    1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    1.7902    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.7160   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7578   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.6593   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    1.4714    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.2051    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.0373    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7824   -1.6825    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -1.3738   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.1388   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8327   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.1859    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.2588    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.3311    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.5107   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    1.5599   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -1.2611   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -0.6372   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247   -0.3188   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.9989   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184   -2.3352   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.7675    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9959   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.0742   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    2.6567   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.7969    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 32 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioic acid	ChEBI
Acfol	ChEBI
Acide folique	ChEBI
Acido folico	ChEBI
Acidum folicum	ChEBI
Folate	ChEBI
Folicet	ChEBI
Folsaeure	ChEBI
N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid	ChEBI
N-Pteroyl-L-glutamic acid	ChEBI
PGA	ChEBI
PteGlu	ChEBI
Pteroyl-L-glutamic acid	ChEBI
Pteroyl-L-monoglutamic acid	ChEBI
Pteroylglutamic acid	ChEBI
Pteroylmonoglutamic acid	ChEBI
Vitamin b11	ChEBI
Vitamin b9	ChEBI
Vitamin BC	ChEBI
Vitamin be	ChEBI
Vitamin m	ChEBI
(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioate	Generator
N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamate	Generator
N-Pteroyl-L-glutamate	Generator
Pteroyl-L-glutamate	Generator
Pteroyl-L-monoglutamate	Generator
Pteroylglutamate	Generator
Pteroylmonoglutamate	Generator
Acifolic	HMDB
Cytofol	HMDB
Dosfolat b activ	HMDB
Folacid	HMDB
Folacin	HMDB
Folbal	HMDB
Folcidin	HMDB
Foldine	HMDB
Folettes	HMDB
Foliamin	HMDB
Folipac	HMDB
Folsan	HMDB
Folsaure	HMDB
Folsav	HMDB
Folvite	HMDB
Incafolic	HMDB
Liver lactobacillus casei factor	HMDB
Millafol	HMDB
N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid	HMDB
N-[4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid	HMDB
Folic acid, (DL)-isomer	HMDB
Folic acid, sodium salt	HMDB
Folic acid, (D)-isomer	HMDB
Folic acid, monosodium salt	HMDB
Folic acid, potassium salt	HMDB
b9, Vitamin	HMDB
Folic acid, calcium salt (1:1)	HMDB
Folic acid, monopotassium salt	HMDB

Chemical Formula

C₁₉H₁₉N₇O₆

Average Mass

441.3975 Da

Monoisotopic Mass

441.13968 Da

IUPAC Name

(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

folate

CAS Registry Number

59-30-3

SMILES

NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

InChI Identifier

InChI=1S/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

InChI Key

OVBPIULPVIDEAO-LBPRGKRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Abramis brama	FooDB	DTU Food
Acipenser	FooDB	USDA
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Agaricus bisporus	FooDB	DTU Food
Agave	FooDB	USDA
Allium ampeloprasum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium ascalonicum	FooDB	USDA
Allium cepa	FooDB	USDA
Allium cepa L.	FooDB	DTU Food
Allium fistulosum	FooDB	USDA
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium tuberosum	FooDB	USDA
Alosa sapidissima	FooDB	USDA
Amaranthus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Amelanchier alnifolia	FooDB	Wikipedia
Anacardium occidentale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anatidae	FooDB	DTU Food
Anethum foeniculum	Plant	KNApSAcK
Anethum graveolens	FooDB	DTU Food
Angelica sinensis	LOTUS Database	35616633
Anguilla	FooDB	USDA
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona muricata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Annona reticulata	FooDB	USDA
Anoplopoma fimbria	FooDB	USDA
Anthriscus cerefolium	FooDB	DTU Food
Apium graveolens	FooDB	DTU Food
Apium graveolens var. dulce	FooDB	USDA
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Aplodinotus grunniens	FooDB	USDA
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Archosargus probatocephalus	FooDB	USDA
Arctium lappa	FooDB	USDA
Armoracia rusticana	FooDB	DTU Food
Artemia salina	LOTUS Database	35616633
Artocarpus altilis	FooDB	USDA
Artocarpus heterophyllus	FooDB	USDA
Asparagus officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Astacidea	FooDB	DTU Food
Auricularia auricula-judae	FooDB	USDA
Auricularia polytricha	FooDB	USDA
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Averrhoa carambola	FooDB	DTU Food
Basella alba	FooDB	USDA
Belone belone	FooDB	DTU Food
Benincasa hispida	FooDB	USDA
Bertholletia excelsa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Beta vulgaris	FooDB	USDA
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bison bison	FooDB	USDA
Bivalvia	FooDB	USDA
Borago officinalis	FooDB	USDA
Bos taurus	FooDB	DTU Food
Bos taurus X Bison bison	FooDB	USDA
Brachyura	FooDB	DTU Food
Brassica alboglabra	FooDB	USDA
Brassica juncea	FooDB	USDA
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. capitata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. gemmifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. pekinensis	FooDB	USDA
Brassica rapa var. rapa	FooDB	DTU Food
Brosimum alicastrum	FooDB	USDA
Brosme brosme	FooDB	USDA
Bubalus bubalis	FooDB	USDA
Buccinidae	FooDB	USDA
Byrsonima crassifolia	FooDB	USDA
Cajanus cajan	FooDB	USDA
Callinectes sapidus	FooDB	USDA
Canarium ovatum	FooDB	USDA
Cancer magister	FooDB	USDA
Cantharellus cibarius	FooDB	DTU Food
Capparis spinosa	FooDB	USDA
Capra aegagrus hircus	FooDB	USDA
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carum carvi	FooDB	USDA
Carya	FooDB	USDA
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Castanea crenata	FooDB	USDA
Castanea mollissima	FooDB	USDA
Castanea sativa	FooDB	USDA
Catostomus commersonii	FooDB	USDA
Ceratonia siliqua	FooDB	USDA
Cervidae	FooDB	USDA
Cervus canadensis	FooDB	USDA
Chamaemelum nobile	FooDB	USDA
Chamerion angustifolium	FooDB	USDA
Chanos chanos	FooDB	USDA
Chenopodium album	FooDB	USDA
Chenopodium quinoa	FooDB	USDA
Chionoecetes opilio	FooDB	USDA
Chondrus crispus	FooDB	USDA
Chrysanthemum coronarium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cicer arietinum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus latifolia	FooDB	USDA
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Clupea harengus harengus	FooDB	USDA
Clupea pallasii	FooDB	USDA
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Colocasia esculenta	FooDB	USDA
Columba	FooDB	USDA
Columbidae	FooDB	DTU Food
Corchorus olitorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coregonus	FooDB	DTU Food
Coregonus artedi	FooDB	USDA
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Corylus avellana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crassostrea gigas	FooDB	USDA
Crassostrea virginica	FooDB	USDA
Crocus sativus	FooDB	USDA
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis metuliferus	FooDB	USDA
Cucumis sativus	LOTUS Database	35616633
Cucumis sativus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita maxima	FooDB	CalorieSlism
Cucurbita moschata	FooDB	USDA
Cuminum cyminum	FooDB	USDA
Curcuma longa	FooDB	USDA
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cymbopogon citratus	FooDB	USDA
Cynara cardunculus	FooDB	USDA
Cynara scolymus	FooDB	DTU Food
Cyprinus carpio	FooDB	USDA
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dioscorea	FooDB	DTU Food
Dioscorea pentaphylla	FooDB	USDA
Diospyros	FooDB	DTU Food
Diospyros kaki	FooDB	USDA
Dromaius novaehollandiae	FooDB	USDA
Durio zibethinus	FooDB	USDA
Dysphania ambrosioides	FooDB	USDA
Elaeis	FooDB	DTU Food
Engraulidae	FooDB	DTU Food
Engraulis encrasicolus	FooDB	USDA
Epinephelus	FooDB	USDA
Eragrostis tef	FooDB	USDA
Eriobotrya japonica	FooDB	DTU Food
Eruca vesicaria subsp. Sativa	FooDB	USDA
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Eutrema japonicum	FooDB	USDA
Fagopyrum esculentum	FooDB	DTU Food
Fagus	FooDB	USDA
Feijoa sellowiana	FooDB	USDA
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	KNApSAcK Database	22123792
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gadus macrocephalus	FooDB	USDA
Gadus morhua	FooDB	USDA
Gallus gallus	FooDB	DTU Food
Gastropoda	FooDB	DTU Food
Ginkgo biloba	FooDB	USDA
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Grifola frondosa	FooDB	USDA
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hibiscus sabbariffa	FooDB	USDA
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hippoglossus stenolepis	FooDB	USDA
Homarus americanus	FooDB	USDA
Homo sapiens	LOTUS Database	35616633
Hoplostethus atlanticus	FooDB	USDA
Hordeum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ictalurus punctatus	FooDB	USDA
Illicium verum	FooDB	USDA
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans	FooDB	DTU Food
Juglans cinerea	FooDB	USDA
Juglans nigra L.	FooDB	DTU Food
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Katsuwonus pelamis	FooDB	USDA
Lablab purpureus	FooDB	USDA
Lactuca sativa	FooDB	DG. Criossby. The Organic Constituents of Food. I. Lettuce. J. Food Sci. 1963, 28(3):347-355
Lagenaria siceraria	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lagopus muta	FooDB	DTU Food
Laminaria	FooDB	USDA
Leiostomus xanthurus	FooDB	USDA
Lens culinaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lentinus edodes	FooDB	USDA
Lepidium sativum	FooDB	DTU Food
Lepomis gibbosus	FooDB	USDA
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lophius piscatorius	FooDB	USDA
Lopholatilus chamaeleonticeps	FooDB	USDA
Lota lota	FooDB	DTU Food
Lupinus	FooDB	USDA
Lupinus albus	FooDB	USDA
Lutjanidae	FooDB	USDA
Macadamia	FooDB	USDA
Macadamia tetraphylla	FooDB	USDA
Malpighia emarginata	FooDB	USDA
Malus	FooDB	DTU Food
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mangifera indica	KNApSAcK Database	22123792
Manihot esculenta	FooDB	DTU Food
Manilkara zapota	FooDB	USDA
Maranta arundinacea	FooDB	USDA
Matricaria recutita	FooDB	USDA
Medicago sativa	KNApSAcK Database	22123792
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha x piperita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Micropogonias undulatus	FooDB	USDA
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Momordica charantia	FooDB	USDA
Morchellaceae	FooDB	USDA
Morone saxatilis	FooDB	USDA
Mugil cephalus	FooDB	USDA
Mus musculus	LOTUS Database	35616633
Musa acuminata	FooDB	USDA
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myristica fragrans	FooDB	DTU Food
Mytilidae	FooDB	DTU Food
Mytilus edulis	FooDB	USDA
Nelumbo	FooDB	USDA
Nephelium lappaceum	FooDB	USDA
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Numida meleagris	FooDB	USDA
Nuphar lutea	FooDB	USDA
Ocimum basilicum	FooDB	USDA
Octopus vulgaris	FooDB	DTU Food
Olea europaea	FooDB	DTU Food
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Ophiodon elongatus	FooDB	USDA
Opuntia	FooDB	DTU Food
Opuntia cochenillifera	FooDB	USDA
Origanum majorana	FooDB	USDA
Origanum vulgare	FooDB	USDA
Origanum X majoricum	FooDB	USDA
Oryza rufipogon	FooDB	USDA
Oryza sativa	FooDB	DTU Food
Osmerus mordax	FooDB	USDA
Ovis aries	FooDB	DTU Food
Pachyrhizus erosus	FooDB	USDA
Palinuridae	FooDB	USDA
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Paralithodes camtschaticus	FooDB	USDA
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pectinidae	FooDB	USDA
Pediomelum esculentum	FooDB	USDA
Peprilus triacanthus	FooDB	USDA
Perciformes	FooDB	DTU Food
Percoidei	FooDB	USDA
Persea americana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Petasites japonicus	FooDB	USDA
Petroselinum crispum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phaseolus lunatus	FooDB	USDA
Phaseolus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phasianidae	FooDB	USDA
Phasianus colchicus	FooDB	USDA
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pimenta dioica	FooDB	USDA
Pimpinella anisum	FooDB	USDA
Pinus	FooDB	DTU Food
Pinus edulis	FooDB	USDA
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Pollachius pollachius	FooDB	USDA
Pomatomus saltatrix	FooDB	USDA
Portulaca oleracea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pouteria sapota	FooDB	USDA
Prunus armeniaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus avium L.	FooDB	DTU Food
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus domestica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica var. nucipersica	FooDB	DTU Food
Prunus persica var. persica	FooDB	USDA
Prunus virginiana	FooDB	USDA
Psidium guajava	FooDB	DTU Food
Psophocarpus tetragonolobus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pyrus pyrifolia	FooDB	USDA
Quercus	FooDB	USDA
Ranidae	FooDB	DTU Food
Raphanus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rosa	FooDB	DTU Food
Rubus spectabilis	FooDB	USDA
Rumex	FooDB	USDA
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Sagittaria latifolia	FooDB	USDA
Salmo salar	FooDB	USDA
Salmo trutta forma trutta	FooDB	USDA
Salmonidae	FooDB	DTU Food
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia hispanica	FooDB	USDA
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Scomberomorus cavalla	FooDB	USDA
Scomberomorus maculatus	FooDB	USDA
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes	FooDB	USDA
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Sepiidae	FooDB	USDA
Seriola lalandi	FooDB	USDA
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sesbania bispinosa	FooDB	USDA
Siluriformes	FooDB	DTU Food
Solanum lycopersicum	FooDB	DTU Food
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum melongena	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum quitoense	FooDB	USDA
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Soleidae	FooDB	USDA
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	KNApSAcK Database	22123792
Spirulina	FooDB	USDA
Squaliformes	FooDB	USDA
Squalus acanthias	FooDB	DTU Food
Stenodus leucichthys	FooDB	USDA
Stenotomus chrysops	FooDB	USDA
Strombidae	FooDB	USDA
Struthio camelus	FooDB	USDA
Sus scrofa domestica	FooDB	DTU Food
Syzygium aromaticum	FooDB	USDA
Syzygium cumini	KNApSAcK Database	22123792
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	DTU Food
Tetragonia tetragonioides	FooDB	USDA
Teuthida	FooDB	USDA
Thunnus	FooDB	DTU Food
Thunnus albacares	FooDB	USDA
Thunnus thynnus	FooDB	USDA
Thymus vulgaris	FooDB	USDA
Trachinotus carolinus	FooDB	USDA
Trachurus symmetricus	FooDB	USDA
Tragopogon porrifolius	FooDB	USDA
Trigonella foenum-graecum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum aestivum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Triticum durum	FooDB	DTU Food
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Trypanosoma brucei	LOTUS Database	35616633
Typha angustifolia	FooDB	USDA
Undaria pinnatifida	FooDB	USDA
Vaccinium	FooDB	DTU Food
Vaccinium corymbosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium macrocarpon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium ovalifolium	FooDB	USDA
Vaccinium vitis-idaea	FooDB	DTU Food
Vanilla	FooDB	USDA
Vicia faba	FooDB	USDA
Vigna aconitifolia	FooDB	USDA
Vigna angularis	FooDB	DTU Food
Vigna mungo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna unguiculata	FooDB	USDA
Vigna unguiculata ssp. cylindrica	FooDB	USDA
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna unguiculata var. sesquipedalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Virola surinamensis	FooDB	USDA
Vitis	FooDB	DTU Food
Vitis rotundifolia	FooDB	USDA
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Xanthosoma sagittifolium	FooDB	USDA
Xiphias gladius	FooDB	USDA
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	FooDB	DTU Food
Zizania	FooDB	USDA
Zoarces americanus	FooDB	USDA

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Pterin
Pteridine
Aminobenzoic acid or derivatives
Aminobenzamide
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Hydroxypyrimidine
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Pyrimidine
Pyrazine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:27470 )
folic acids (CHEBI:27470 )
Water-soluble vitamins (C00504 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0016 mg/mL	Not Available
LogP	-0.990 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.076 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.01 m³·mol⁻¹	ChemAxon
Polarizability	42.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0000121

DrugBank ID

DB00158

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

27470

Good Scents ID

rw1098971

References

General References

Kopczynska E, Ziolkowski M, Jendryczka-Mackiewicz E, Odrowaz-Sypniewska G, Opozda K, Tyrakowski T: [The concentrations of homocysteine, folic acid and vitamin B12 in alcohol dependent male patients]. Psychiatr Pol. 2004 Sep-Oct;38(5):947-56. [PubMed:15523939 ]
Gregory JF 3rd, Williamson J, Liao JF, Bailey LB, Toth JP: Kinetic model of folate metabolism in nonpregnant women consuming [2H2]folic acid: isotopic labeling of urinary folate and the catabolite para-acetamidobenzoylglutamate indicates slow, intake-dependent, turnover of folate pools. J Nutr. 1998 Nov;128(11):1896-906. [PubMed:9808640 ]
Lin Y, Dueker SR, Follett JR, Fadel JG, Arjomand A, Schneider PD, Miller JW, Green R, Buchholz BA, Vogel JS, Phair RD, Clifford AJ: Quantitation of in vivo human folate metabolism. Am J Clin Nutr. 2004 Sep;80(3):680-91. [PubMed:15321809 ]
Rodriguez Flores J, Penalvo GC, Mansilla AE, Gomez MJ: Capillary electrophoretic determination of methotrexate, leucovorin and folic acid in human urine. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 May 5;819(1):141-7. [PubMed:15797531 ]
Selley ML, Close DR, Stern SE: The effect of increased concentrations of homocysteine on the concentration of (E)-4-hydroxy-2-nonenal in the plasma and cerebrospinal fluid of patients with Alzheimer's disease. Neurobiol Aging. 2002 May-Jun;23(3):383-8. [PubMed:11959400 ]
Litwin M, Abuauba M, Wawer ZT, Grenda R, Kuryl T, Pietraszek E: [Sulphur amino acids, vitamin B12 and folic acid in children with chronic renal failure]. Pol Merkur Lekarski. 2000 Apr;8(46):268-9. [PubMed:10897644 ]
Gregory JF 3rd, Williamson J, Bailey LB, Toth JP: Urinary excretion of [2H4]folate by nonpregnant women following a single oral dose of [2H4]folic acid is a functional index of folate nutritional status. J Nutr. 1998 Nov;128(11):1907-12. [PubMed:9808641 ]
Dietrich M, Brown CJ, Block G: The effect of folate fortification of cereal-grain products on blood folate status, dietary folate intake, and dietary folate sources among adult non-supplement users in the United States. J Am Coll Nutr. 2005 Aug;24(4):266-74. [PubMed:16093404 ]
Pufulete M, Al-Ghnaniem R, Khushal A, Appleby P, Harris N, Gout S, Emery PW, Sanders TA: Effect of folic acid supplementation on genomic DNA methylation in patients with colorectal adenoma. Gut. 2005 May;54(5):648-53. [PubMed:15831910 ]
Clifford AJ, Arjomand A, Dueker SR, Schneider PD, Buchholz BA, Vogel JS: The dynamics of folic acid metabolism in an adult given a small tracer dose of 14C-folic acid. Adv Exp Med Biol. 1998;445:239-51. [PubMed:9781393 ]
Olthof MR, Bots ML, Katan MB, Verhoef P: Effect of folic acid and betaine supplementation on flow-mediated dilation: a randomized, controlled study in healthy volunteers. PLoS Clin Trials. 2006 Jun;1(2):e10. Epub 2006 Jun 9. [PubMed:16871332 ]
Stern LL, Bagley PJ, Rosenberg IH, Selhub J: Conversion of 5-formyltetrahydrofolic acid to 5-methyltetrahydrofolic acid is unimpaired in folate-adequate persons homozygous for the C677T mutation in the methylenetetrahydrofolate reductase gene. J Nutr. 2000 Sep;130(9):2238-42. [PubMed:10958818 ]
Stuerenburg HJ, Ganzer S, Arlt S, Muller-Thomsen T: The influence of smoking on plasma folate and lipoproteins in Alzheimer disease, mild cognitive impairment and depression. Neuro Endocrinol Lett. 2005 Jun;26(3):261-3. [PubMed:15990733 ]
Cahill E, McPartlin J, Gibney MJ: The effects of fasting and refeeding healthy volunteers on serum folate levels. Int J Vitam Nutr Res. 1998;68(2):142-5. [PubMed:9565830 ]
Raiten DJ, Fisher KD: Assessment of folate methodology used in the Third National Health and Nutrition Examination Survey (NHANES III, 1988-1994). J Nutr. 1995 May;125(5):1371S-1398S. [PubMed:7738698 ]
Zittoun J: [Anemias due to disorder of folate, vitamin B12 and transcobalamin metabolism]. Rev Prat. 1993 Jun 1;43(11):1358-63. [PubMed:8235383 ]
Kamen B: Folate and antifolate pharmacology. Semin Oncol. 1997 Oct;24(5 Suppl 18):S18-30-S18-39. [PubMed:9420019 ]
Fenech M, Aitken C, Rinaldi J: Folate, vitamin B12, homocysteine status and DNA damage in young Australian adults. Carcinogenesis. 1998 Jul;19(7):1163-71. [PubMed:9683174 ]
Bibbins-Domingo K, Grossman DC, Curry SJ, Davidson KW, Epling JW Jr, Garcia FA, Kemper AR, Krist AH, Kurth AE, Landefeld CS, Mangione CM, Phillips WR, Phipps MG, Pignone MP, Silverstein M, Tseng CW: Folic Acid Supplementation for the Prevention of Neural Tube Defects: US Preventive Services Task Force Recommendation Statement. JAMA. 2017 Jan 10;317(2):183-189. doi: 10.1001/jama.2016.19438. [PubMed:28097362 ]
Rossi M, Amaretti A, Raimondi S: Folate production by probiotic bacteria. Nutrients. 2011 Jan;3(1):118-34. doi: 10.3390/nu3010118. Epub 2011 Jan 18. [PubMed:22254078 ]

Showing NP-Card for Folic acid (NP0000386)

MOL for NP0000386 (Folic acid)

3D MOL for NP0000386 (Folic acid)

3D SDF for NP0000386 (Folic acid)

3D-SDF for NP0000386 (Folic acid)

PDB for NP0000386 (Folic acid)

3D PDB for NP0000386 (Folic acid)

SMILES for NP0000386 (Folic acid)

INCHI for NP0000386 (Folic acid)

Structure for NP0000386 (Folic acid)

3D Structure for NP0000386 (Folic acid)