Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Riboflavin (HMDB0000244)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (13)transporters (1) Show 14 proteinsXML
enzymes (13)transporters (1) Show 14 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:00 UTC
HMDB IDHMDB0000244
Secondary Accession Numbers
  • HMDB00244
Metabolite Identification
Common NameRiboflavin
DescriptionRiboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide.
Structure
Data?1582752118
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000244 (Riboflavin)


  Mrv1652308122017442D          

 27 29  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  0  0  0  0
 16  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 14  2  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000244 (Riboflavin)

HMDB0000244
     RDKit          3D
Riboflavin
 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5779   -2.3163    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.4736    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.1066    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.7205    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    2.0538    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.9100    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    4.2765    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    4.7839    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    5.0504   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    4.5229   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    5.3224   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    3.1986   -0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    2.3189   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.9800   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.5316   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.4044    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5609   -0.4759    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.2491   -0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3146    0.3358    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.9685   -1.2228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6592   -0.8027   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -2.2320   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6276    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    0.1958   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -1.1649   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.9822    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -3.4574    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -3.3040    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -1.8007    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -2.3702    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3092    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    6.0903   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.3394   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.3501   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.4581    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.1967    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.1620   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    1.2301    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.0677   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.4424   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -3.0549   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -2.1329    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -3.0852    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.5688   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -3.9864    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.6599    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.8158   -0.7375 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
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 24  4  2  0
 13  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  1
 17 36  1  0
 18 37  1  6
 19 38  1  0
 20 39  1  6
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
Download

3D SDF for HMDB0000244 (Riboflavin)


  Mrv1652308122017442D          

 27 29  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  0  0  0  0
 16  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 14  2  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000244

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
AUNGANRZJHBGPY-SCRDCRAPSA-N

> <FORMULA>
C17H20N4O6

> <MOLECULAR_WEIGHT>
376.3639

> <EXACT_MASS>
376.138284392

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50970932405913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9165402600000004

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852833299641368

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.969939364997856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.610702399953126

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
96.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000244 (Riboflavin)

HMDB0000244
     RDKit          3D
Riboflavin
 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5779   -2.3163    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.4736    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.1066    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.7205    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    2.0538    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.9100    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    4.2765    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    4.7839    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    5.0504   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    4.5229   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    5.3224   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    3.1986   -0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    2.3189   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.9800   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.5316   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.4044    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5609   -0.4759    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.2491   -0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3146    0.3358    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.9685   -1.2228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6592   -0.8027   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -2.2320   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6276    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    0.1958   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -1.1649   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.9822    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -3.4574    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -3.3040    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -1.8007    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -2.3702    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3092    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    6.0903   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.3394   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.3501   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.4581    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.1967    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.1620   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    1.2301    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.0677   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.4424   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -3.0549   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -2.1329    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -3.0852    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.5688   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -3.9864    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.6599    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.8158   -0.7375 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
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 24  4  2  0
 13  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  1
 17 36  1  0
 18 37  1  6
 19 38  1  0
 20 39  1  6
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
Download

PDB for HMDB0000244 (Riboflavin)

HEADER    PROTEIN                                 12-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-AUG-20         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1   16   11    2                                                  
CONECT    2   10    1   12                                                  
CONECT    3   16    5    4                                                  
CONECT    4   10    3    6                                                  
CONECT    5    3    8                                                       
CONECT    6    4    7                                                       
CONECT    7    8    6   27                                                  
CONECT    8    5    7   26                                                  
CONECT    9   11   15   14                                                  
CONECT   10    4    2                                                       
CONECT   11    1    9                                                       
CONECT   12    2   15   13                                                  
CONECT   13   12                                                            
CONECT   14    9                                                            
CONECT   15   12    9                                                       
CONECT   16    3    1   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19   23   24                                                  
CONECT   22   19                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   23                                                            
CONECT   26    8                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
Download

3D PDB for HMDB0000244 (Riboflavin)

COMPND    HMDB0000244
HETATM    1  C1  UNL     1       4.578  -2.316   1.269  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.444  -1.474   0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.610  -0.107   0.877  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.581   0.720   0.464  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.798   2.054   0.542  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.837   2.910   0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.019   4.277   0.216  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.088   4.784   0.639  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.999   5.050  -0.197  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.146   4.523  -0.651  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.060   5.322  -1.021  1.00  0.00           O  
HETATM   12  N3  UNL     1      -0.353   3.199  -0.725  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.599   2.319  -0.338  1.00  0.00           C  
HETATM   14  N4  UNL     1       0.386   0.980  -0.415  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.879   0.532  -0.918  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.912   0.404   0.208  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.561  -0.476   1.185  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.276   0.249  -0.381  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.315   0.336   0.535  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.419  -0.969  -1.223  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.659  -0.803  -1.928  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.542  -2.232  -0.439  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.460  -2.628   0.285  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.379   0.196  -0.013  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.239  -1.165  -0.065  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.275  -1.982   0.350  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.086  -3.457   0.280  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.597  -3.304   0.766  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.514  -1.801   0.974  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.554  -2.370   2.364  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.542   0.309   1.246  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.125   6.090  -0.154  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.282   1.339  -1.576  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.826  -0.350  -1.561  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.917   1.458   0.662  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.893  -0.197   2.067  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.468   1.162  -1.077  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.394   1.230   0.935  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.655  -1.068  -1.995  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.639  -1.442  -2.681  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.743  -3.055  -1.189  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.437  -2.133   0.220  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.706  -3.085   1.111  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.319  -1.569  -0.435  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.673  -3.986   1.054  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.011  -3.660   0.504  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.294  -3.816  -0.738  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4   31
CONECT    4    5   24   24
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   24
CONECT   15   16   33   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   41   42
CONECT   23   43
CONECT   24   25
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45   46   47
END
Download

SMILES for HMDB0000244 (Riboflavin)

CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
Download

INCHI for HMDB0000244 (Riboflavin)

InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitolChEBI
6,7-Dimethyl-9-D-ribitylisoalloxazineChEBI
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dioneChEBI
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazineChEBI
7,8-Dimethyl-10-ribitylisoalloxazineChEBI
e101ChEBI
LactoflavinChEBI
RiboflavinaChEBI
RIBOFLAVINEChEBI
RiboflavinumChEBI
Vitamin b2ChEBI
Vitamin gChEBI
BisulaseKegg
(-)-RiboflavinHMDB
1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitolHMDB
6,7-Dimethyl-9-ribitylisoalloxazineHMDB
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-benzo[g]pteridine-2,4(3H,10H)-dioneHMDB
BeflavinHMDB
BeflavineHMDB
Benzo[g]pteridine riboflavin deriv.HMDB
e 101HMDB
FlavaxinHMDB
Flavin BBHMDB
FlaxainHMDB
FOOD Yellow 15HMDB
HyreHMDB
LactobeneHMDB
LactoflavineHMDB
RibipcaHMDB
RibocrisinaHMDB
RibodermHMDB
RibosynHMDB
RibotoneHMDB
RibovelHMDB
Russupteridine yellow IIIHMDB
San yellow bHMDB
VitaflavineHMDB
Vitasan b2HMDB
Vitamin b 2HMDB
Chemical FormulaC17H20N4O6
Average Molecular Weight376.3639
Monoisotopic Molecular Weight376.138284392
IUPAC Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
Traditional Nameriboflavin
CAS Registry Number83-88-5
SMILES
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
InChI Identifier
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChI KeyAUNGANRZJHBGPY-SCRDCRAPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassAlloxazines and isoalloxazines
Direct ParentFlavins
Alternative Parents
Substituents
  • Flavin
  • Diazanaphthalene
  • Quinoxaline
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Lactam
  • Polyol
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological roleIndirect biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point290 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.085 mg/mLNot Available
LogP-1.46HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker189.34630932474
[M+H]+Baker192.42930932474
[M-H]-Not Available186.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000318
[M+H]+Not Available189.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000318
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP-1ALOGPS
logP-0.92ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.97ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.27 m³·mol⁻¹ChemAxon
Polarizability37.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.36331661259
DarkChem[M-H]-182.13131661259
AllCCS[M+H]+185.9932859911
AllCCS[M-H]-184.62732859911
DeepCCS[M+H]+190.80830932474
DeepCCS[M-H]-188.41230932474
DeepCCS[M-2H]-221.34130932474
DeepCCS[M+Na]+196.7230932474
AllCCS[M+H]+186.032859911
AllCCS[M+H-H2O]+183.432859911
AllCCS[M+NH4]+188.332859911
AllCCS[M+Na]+189.032859911
AllCCS[M-H]-184.632859911
AllCCS[M+Na-2H]-184.632859911
AllCCS[M+HCOO]-184.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C14211.2Standard polar33892256
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C12384.1Standard non polar33892256
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C13964.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Riboflavin,1TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23392.8Semi standard non polar33892256
Riboflavin,1TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23382.0Semi standard non polar33892256
Riboflavin,1TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23409.4Semi standard non polar33892256
Riboflavin,1TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23394.7Semi standard non polar33892256
Riboflavin,1TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23515.4Semi standard non polar33892256
Riboflavin,2TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23254.6Semi standard non polar33892256
Riboflavin,2TMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23387.2Semi standard non polar33892256
Riboflavin,2TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23291.1Semi standard non polar33892256
Riboflavin,2TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23265.2Semi standard non polar33892256
Riboflavin,2TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23377.3Semi standard non polar33892256
Riboflavin,2TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23260.1Semi standard non polar33892256
Riboflavin,2TMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23249.5Semi standard non polar33892256
Riboflavin,2TMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23371.4Semi standard non polar33892256
Riboflavin,2TMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23280.7Semi standard non polar33892256
Riboflavin,2TMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23394.6Semi standard non polar33892256
Riboflavin,3TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23224.1Semi standard non polar33892256
Riboflavin,3TMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23313.4Semi standard non polar33892256
Riboflavin,3TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23202.8Semi standard non polar33892256
Riboflavin,3TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23304.1Semi standard non polar33892256
Riboflavin,3TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23224.0Semi standard non polar33892256
Riboflavin,3TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23320.7Semi standard non polar33892256
Riboflavin,3TMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23310.0Semi standard non polar33892256
Riboflavin,3TMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23216.8Semi standard non polar33892256
Riboflavin,3TMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23299.5Semi standard non polar33892256
Riboflavin,3TMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23288.2Semi standard non polar33892256
Riboflavin,4TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23235.5Semi standard non polar33892256
Riboflavin,4TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23306.4Semi standard non polar33892256
Riboflavin,4TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23269.7Semi standard non polar33892256
Riboflavin,4TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23295.9Semi standard non polar33892256
Riboflavin,4TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23292.5Semi standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23325.1Semi standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23384.4Standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23909.1Standard polar33892256
Riboflavin,1TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23613.0Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23590.3Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23616.8Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23613.4Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23713.2Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23673.7Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23802.5Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23672.9Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23682.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23793.9Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23636.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23629.7Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23774.8Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23691.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23794.4Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23762.7Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23913.2Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23745.3Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23900.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23775.9Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23901.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23907.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23758.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23878.2Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23867.0Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23936.4Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24054.2Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24035.6Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24059.6Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24044.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Riboflavin EI-B (Non-derivatized)splash10-006x-4980000000-dd278a577316361d270a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Riboflavin EI-B (Non-derivatized)splash10-006x-4980000000-dd278a577316361d270a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-9014000000-75f046dc3c6cb008690e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (4 TMS) - 70eV, Positivesplash10-0zfs-5146149000-f9db57dd1ccd4a0146042017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-004i-0019000000-86365dedafa031aa77872012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-4390000000-ac1b59ab7cc2209f42412012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00dj-4900000000-72d33eb27b9bd6a13d9e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-004l-0569000000-874b71fdc78d04853bf02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-0a4i-0091000000-a82c54d3153103fcdb1f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-qTof , Positive-QTOFsplash10-004i-0239000000-659ca9fae9643f3ce73d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF , negative-QTOFsplash10-0a4i-0091000000-a82c54d3153103fcdb1f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-2aff124ee1fc62c138442017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-f8b29c3e2c601a944a6c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-4e8c9bd38ea0f5ae9a942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF , positive-QTOFsplash10-004l-0569000000-874b71fdc78d04853bf02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-1f1be5508c1d50d8dff72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-74bf0b86efe72fe371982017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-057i-0069000000-bb0522be4472e049dbc52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-057i-0069000000-208440cf501d0b9050d72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-006x-0029000000-8c3d72bf2a06d79bbd312017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-006x-0039000000-7d8dc991995cfc262ad12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-4f524f1e6c8131751c922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0560-0069000000-edc332be3fcbf6d0c14b2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 10V, Positive-QTOFsplash10-0a6r-1029000000-cb7561783d706b3609702016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 20V, Positive-QTOFsplash10-0bt9-4092000000-a884c2c509c2da1c90052016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 40V, Positive-QTOFsplash10-0a6r-1190000000-1d77df8220a965f084542016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 10V, Negative-QTOFsplash10-007o-9068000000-99f78bac6ce18b3701452016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 20V, Negative-QTOFsplash10-0006-9141000000-70e4d57c08631d27b93d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 40V, Negative-QTOFsplash10-0006-9220000000-ddd6caad2f26c593ced02016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Erythrocyte
  • Heart
  • Kidney
  • Liver
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.845 (0.361-1.77) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.015 (0.0054-0.028) uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.385 (0.15-0.96) uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.530 (0.265-1.30) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.10-0.50 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.00797-0.0399 uMAdolescent (13-18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.35 +/- 0.05 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.710 +/- 0.180 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.754 +/- 0.222 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...