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Showing metabocard for FAD (HMDB0001248)

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enzymes (166) Show 166 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:58:04 UTC
HMDB IDHMDB0001248
Secondary Accession Numbers
  • HMDB01248
Metabolite Identification
Common NameFAD
DescriptionFlavin adenine dinucleotide (FAD) is a redox-active coenzyme associated with various proteins, which is involved with several enzymatic reactions in metabolism. FAD, also known as adeflavin or flamitajin b, belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. FAD is a drug which is used to treat eye diseases caused by vitamin b2 deficiency, such as keratitis and blepharitis. FAD exists in all living species, ranging from bacteria to humans. In humans, FAD is involved in the metabolic disorder called the medium chain acyl-coa dehydrogenase deficiency (mcad) pathway. Outside of the human body, FAD has been detected, but not quantified in several different foods, such as other bread, passion fruits, asparagus, kelps, and green bell peppers. It is a flavoprotein in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group.
Structure
Data?1600192862
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001248 (FAD)


  Mrv1652309042000202D          

 53 58  0  0  0  0            999 V2000
10004.5670 9999.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8593 9999.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.8593 9998.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1454 9999.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10004.5732 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4315 9998.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9997.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7156 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.996910003.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.424710000.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310000.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0037 9998.6520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310002.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2940 9998.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4143 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5890 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10004.565410000.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 53 50  1  6  0  0  0
 53 40  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001248 (FAD)

HMDB0001248
     RDKit          3D
FAD
 86 91  0  0  0  0  0  0  0  0999 V2000
   -8.2979    3.1449   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9232    0.8823    2.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.1615    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -0.2109    4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9760   -1.3181    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3752    1.7674    1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -0.5237    1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6342   -0.8947    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1986    1.8197    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49 82  1  0
 51 83  1  0
 53 84  1  0
 53 85  1  0
 53 86  1  0
M  END
Download

3D SDF for HMDB0001248 (FAD)


  Mrv1652309042000202D          

 53 58  0  0  0  0            999 V2000
10004.5670 9999.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8593 9999.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.8593 9998.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1454 9999.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9998.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.5732 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4315 9998.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9997.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7156 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.996910003.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.424710000.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310000.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0037 9998.6520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310002.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2940 9998.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4143 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5890 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5819 9998.6398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8734 9998.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9927 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1685 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1587 9998.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6631 9996.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8732 9996.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810002.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810000.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410002.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410000.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810002.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810000.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7739 9998.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3614 9997.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1864 9997.4404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4413 9998.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.2804 9998.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0255 9997.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5776 9997.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3845 9997.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6394 9998.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0873 9998.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7283 9999.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3931 9998.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3070 9999.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5000 9999.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1075 9998.2199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 12  1  0  0  0  0
 26 14  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 25  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 10  2  0  0  0  0
 37 11  2  0  0  0  0
 32 35  1  0  0  0  0
 29 34  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 42 22  1  6  0  0  0
 41 23  1  1  0  0  0
 40 24  1  1  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 49  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 50 51  1  0  0  0  0
 47 50  1  0  0  0  0
 53 50  1  6  0  0  0
 53 40  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-N

> <FORMULA>
C27H33N9O15P2

> <MOLECULAR_WEIGHT>
785.5497

> <EXACT_MASS>
785.157134455

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5310152616057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.681078144323199

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1867213383834065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536451578834567

> <JCHEM_PKA_STRONGEST_BASIC>
4.005031442352912

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavine-adenine dinucleotide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001248 (FAD)

HMDB0001248
     RDKit          3D
FAD
 86 91  0  0  0  0  0  0  0  0999 V2000
   -8.2979    3.1449   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    1.9588   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    1.9195    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.8408    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    0.8823    2.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.1615    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -0.2109    4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.7595    4.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -1.3217    4.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -2.3990    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -3.4381    4.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.3826    2.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -1.3181    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -1.3170    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.4577    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.2419   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7861   -3.4417   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -1.9382    0.6083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4627   -0.7258    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.7740   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353   -1.5036    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.5692   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.3970   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.9133   -2.4347 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.7186    1.4975   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.4278   -3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1331   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.7302   -0.4505 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5880    1.1849    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.1728    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.6564   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.2852   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.2733   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2794    0.8845   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -0.0036   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3339    0.7379   -0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    2.0518    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410    2.3146    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    1.1530    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    0.7645    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    1.7674    1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -0.5237    1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   -1.4604    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971   -1.0976    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    0.1756    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.8947    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0176   -2.2148   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.7154    0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5108   -1.9195   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.2637    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -0.2586   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8308   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.8992   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    3.0668   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477    4.0647   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3833    3.1458   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983    2.8045    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -1.3581    5.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -2.7929   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.3513    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.4897   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -3.4397   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.7557    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0559    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.7003   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.6588    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.7040   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.3348   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.1739   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.0030    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.8197    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.0232   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -0.3149   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.5483   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.7716   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    2.6573    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    1.6196    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4330   -2.4932    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.6630    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.7548   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.2776    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -2.4435    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -1.1089   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9085    1.7549   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -0.0741   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    1.0765   -3.5466 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  2  1  0
 50  4  2  0
 13  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  9 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  1
 19 64  1  0
 20 65  1  6
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 35 74  1  6
 37 75  1  0
 41 76  1  0
 41 77  1  0
 43 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
 51 83  1  0
 53 84  1  0
 53 85  1  0
 53 86  1  0
M  END
Download

PDB for HMDB0001248 (FAD)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8675.1928666.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.8718665.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.8718664.150   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.5388666.463   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8672.5388663.382   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8675.2038663.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8671.2058664.150   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8672.5388661.841   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8669.8698663.382   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8677.8618672.644   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8680.5268668.022   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8669.8508668.022   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0    8668.5408664.150   0.000  0.00  0.00           P+0
HETATM   14  C   UNK     0    8669.8508671.103   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8667.2158663.359   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8669.3078665.485   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8667.7668665.485   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8665.8868664.128   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8664.5648663.336   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8666.6538665.462   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8665.1158665.462   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8663.2308664.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8662.3048660.649   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8658.9638660.634   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8672.5208671.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.1878670.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.1878668.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.5208668.025   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8675.1898671.105   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0    8673.8558670.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.8558668.794   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0    8675.1898668.025   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0    8677.8598671.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8676.5258670.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8676.5258668.794   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0    8677.8598668.024   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0    8679.1938668.794   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8679.1938670.334   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0    8660.6458664.259   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8659.8758661.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8661.4158661.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8661.8908663.353   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8654.1238664.312   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0    8653.6488662.848   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8654.6788661.703   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0    8656.1848662.023   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0    8656.6608663.488   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8655.6308664.632   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0    8653.0938665.457   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0    8658.0678664.114   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0    8657.9068665.646   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0    8656.4008665.966   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0    8659.4018663.344   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3    7    8                                                  
CONECT    6    3                                                            
CONECT    7    5    9                                                       
CONECT    8    5                                                            
CONECT    9    7   13                                                       
CONECT   10   33                                                            
CONECT   11   37                                                            
CONECT   12   27                                                            
CONECT   13    9   15   16   17                                             
CONECT   14   26                                                            
CONECT   15   13   18                                                       
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   15   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   42                                                       
CONECT   23   41                                                            
CONECT   24   40                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   14                                                  
CONECT   27   26   28   12                                                  
CONECT   28   27   31                                                       
CONECT   29   30   34                                                       
CONECT   30   31   29   25                                                  
CONECT   31   30   32   28                                                  
CONECT   32   31    1   35                                                  
CONECT   33   34   38   10                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   32                                                  
CONECT   36   35   37                                                       
CONECT   37   38   36   11                                                  
CONECT   38   33   37                                                       
CONECT   39   42   53                                                       
CONECT   40   41   24   53                                                  
CONECT   41   40   42   23                                                  
CONECT   42   41   39   22                                                  
CONECT   43   48   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   48   46   50                                                  
CONECT   48   47   43   52                                                  
CONECT   49   43                                                            
CONECT   50   51   47   53                                                  
CONECT   51   52   50                                                       
CONECT   52   51   48                                                       
CONECT   53   50   40   39                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END
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3D PDB for HMDB0001248 (FAD)

COMPND    HMDB0001248
HETATM    1  C1  UNL     1      -8.298   3.145  -1.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.715   1.959  -1.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.566   1.920   0.176  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.029   0.841   0.866  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.923   0.882   2.203  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.408  -0.161   2.883  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.278  -0.211   4.253  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.635   0.760   4.934  1.00  0.00           O  
HETATM    9  N2  UNL     1      -5.761  -1.322   4.830  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.360  -2.399   4.122  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.879  -3.438   4.640  1.00  0.00           O  
HETATM   12  N3  UNL     1      -5.474  -2.383   2.766  1.00  0.00           N  
HETATM   13  C8  UNL     1      -5.976  -1.318   2.121  1.00  0.00           C  
HETATM   14  N4  UNL     1      -6.101  -1.317   0.769  1.00  0.00           N  
HETATM   15  C9  UNL     1      -5.633  -2.458   0.090  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.223  -2.242  -0.403  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.786  -3.442  -1.059  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.192  -1.938   0.608  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.463  -0.726   1.242  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.815  -1.774  -0.029  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.935  -1.504   1.025  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.771  -0.569  -0.945  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.468  -0.397  -1.411  1.00  0.00           O  
HETATM   24  P1  UNL     1      -0.316   0.913  -2.435  1.00  0.00           P  
HETATM   25  O7  UNL     1      -1.719   1.498  -2.630  1.00  0.00           O  
HETATM   26  O8  UNL     1       0.205   0.428  -3.978  1.00  0.00           O  
HETATM   27  O9  UNL     1       0.658   2.133  -1.842  1.00  0.00           O  
HETATM   28  P2  UNL     1       1.486   1.730  -0.450  1.00  0.00           P  
HETATM   29  O10 UNL     1       0.588   1.185   0.635  1.00  0.00           O  
HETATM   30  O11 UNL     1       2.165   3.173   0.171  1.00  0.00           O  
HETATM   31  O12 UNL     1       2.741   0.656  -0.690  1.00  0.00           O  
HETATM   32  C14 UNL     1       3.971   1.285  -0.855  1.00  0.00           C  
HETATM   33  C15 UNL     1       5.055   0.273  -1.065  1.00  0.00           C  
HETATM   34  O13 UNL     1       6.279   0.885  -1.231  1.00  0.00           O  
HETATM   35  C16 UNL     1       7.243  -0.004  -0.790  1.00  0.00           C  
HETATM   36  N5  UNL     1       8.334   0.738  -0.176  1.00  0.00           N  
HETATM   37  C17 UNL     1       8.451   2.052   0.059  1.00  0.00           C  
HETATM   38  N6  UNL     1       9.641   2.315   0.654  1.00  0.00           N  
HETATM   39  C18 UNL     1      10.298   1.153   0.803  1.00  0.00           C  
HETATM   40  C19 UNL     1      11.514   0.765   1.321  1.00  0.00           C  
HETATM   41  N7  UNL     1      12.375   1.767   1.862  1.00  0.00           N  
HETATM   42  N8  UNL     1      11.898  -0.524   1.324  1.00  0.00           N  
HETATM   43  C20 UNL     1      11.083  -1.460   0.813  1.00  0.00           C  
HETATM   44  N9  UNL     1       9.897  -1.098   0.306  1.00  0.00           N  
HETATM   45  C21 UNL     1       9.480   0.176   0.285  1.00  0.00           C  
HETATM   46  C22 UNL     1       6.634  -0.895   0.227  1.00  0.00           C  
HETATM   47  O14 UNL     1       7.018  -2.215  -0.105  1.00  0.00           O  
HETATM   48  C23 UNL     1       5.155  -0.715   0.045  1.00  0.00           C  
HETATM   49  O15 UNL     1       4.511  -1.920  -0.247  1.00  0.00           O  
HETATM   50  C24 UNL     1      -6.621  -0.264   0.107  1.00  0.00           C  
HETATM   51  C25 UNL     1      -6.755  -0.259  -1.259  1.00  0.00           C  
HETATM   52  C26 UNL     1      -7.292   0.831  -1.903  1.00  0.00           C  
HETATM   53  C27 UNL     1      -7.464   0.899  -3.382  1.00  0.00           C  
HETATM   54  H1  UNL     1      -8.211   3.067  -2.955  1.00  0.00           H  
HETATM   55  H2  UNL     1      -7.848   4.065  -1.448  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.383   3.146  -1.613  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.898   2.805   0.735  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.664  -1.358   5.855  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.203  -2.793  -0.788  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.656  -3.351   0.785  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.197  -1.490  -1.237  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.063  -3.440  -1.998  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.040  -2.756   1.354  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.779  -0.056   0.588  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.523  -2.700  -0.573  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.284  -0.659   1.447  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.420  -0.704  -1.845  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.052   0.335  -0.407  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.145   0.174  -3.949  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.755   3.003   0.931  1.00  0.00           H  
HETATM   71  H18 UNL     1       4.199   1.820   0.096  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.975   2.023  -1.669  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.867  -0.315  -2.011  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.631  -0.548  -1.686  1.00  0.00           H  
HETATM   75  H22 UNL     1       7.683   2.772  -0.203  1.00  0.00           H  
HETATM   76  H23 UNL     1      12.476   2.657   1.343  1.00  0.00           H  
HETATM   77  H24 UNL     1      12.882   1.620   2.738  1.00  0.00           H  
HETATM   78  H25 UNL     1      11.433  -2.493   0.836  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.959  -0.663   1.271  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.259  -2.755  -0.392  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.755  -0.278   1.005  1.00  0.00           H  
HETATM   82  H29 UNL     1       4.475  -2.444   0.592  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.443  -1.109  -1.816  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.908   1.755  -3.829  1.00  0.00           H  
HETATM   85  H32 UNL     1      -7.186  -0.074  -3.804  1.00  0.00           H  
HETATM   86  H33 UNL     1      -8.562   1.076  -3.547  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3   52
CONECT    3    4   57
CONECT    4    5   50   50
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   58
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   50
CONECT   15   16   59   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   20   63
CONECT   19   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   67   68
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   69
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   70
CONECT   31   32
CONECT   32   33   71   72
CONECT   33   34   48   73
CONECT   34   35
CONECT   35   36   46   74
CONECT   36   37   45
CONECT   37   38   38   75
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   76   77
CONECT   42   43   43
CONECT   43   44   78
CONECT   44   45   45
CONECT   46   47   48   79
CONECT   47   80
CONECT   48   49   81
CONECT   49   82
CONECT   50   51
CONECT   51   52   52   83
CONECT   52   53
CONECT   53   84   85   86
END
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SMILES for HMDB0001248 (FAD)

CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2
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INCHI for HMDB0001248 (FAD)

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavineChEBI
Adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]ChEBI
Flavin adenine dinucleotideChEBI
FLAVIN-adenine dinucleotideChEBI
Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosineChEBI
Riboflavin 5'-adenosine diphosphateChEBI
AdeflavinKegg
Adenosine 5'-(trihydrogen pyrophosphoric acid), 5'-5'-ester with riboflavineGenerator
Adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphoric acid]Generator
Riboflavin 5'-(trihydrogen diphosphoric acid), 5'-5'-ester with adenosineGenerator
Riboflavin 5'-adenosine diphosphoric acidGenerator
1H-Purin-6-amine flavin dinucleotideHMDB
1H-Purin-6-amine flavine dinucleotideHMDB
Adenine-flavin dinucleotideHMDB
Adenine-flavine dinucleotideHMDB
Adenine-riboflavin dinuceotideHMDB
Adenine-riboflavin dinucleotideHMDB
Adenine-riboflavine dinucleotideHMDB
Flamitajin bHMDB
Flanin FHMDB
Flavin adenine dinucleotide oxidizedHMDB
Flavine adenosine diphosphateHMDB
Flavine-adenine dinucleotideHMDB
FlavitanHMDB
FlazirenHMDB
Isoalloxazine-adenine dinucleotideHMDB
Riboflavin-adenine dinucleotideHMDB
Riboflavine-adenine dinucleotideHMDB
Dinucleotide, flavin-adenineHMDB
Chemical FormulaC27H33N9O15P2
Average Molecular Weight785.5497
Monoisotopic Molecular Weight785.157134455
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Traditional Nameflavine-adenine dinucleotide
CAS Registry Number146-14-5
SMILES
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2
InChI Identifier
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChI KeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassFlavin nucleotides
Sub ClassNot Available
Direct ParentFlavin nucleotides
Alternative Parents
Substituents
  • Flavin nucleotide
  • (3'->5')-dinucleotide
  • (3'->5')-dinucleotide or analogue
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Flavin
  • Isoalloxazine
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Diazanaphthalene
  • Pentose monosaccharide
  • Pteridine
  • 6-aminopurine
  • Quinoxaline
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidone
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Benzenoid
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Pyrazine
  • Tetrahydrofuran
  • Azole
  • Vinylogous amide
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Lactam
  • Polyol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Alcohol
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource