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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:02:05 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034231

Secondary Accession Numbers

HMDB34231

Metabolite Identification

Common Name

Apterin

Description

Apterin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Apterin has been detected, but not quantified in, lovages (Levisticum officinale) and parsnips (Pastinaca sativa). This could make apterin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Apterin.

Structure

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


  Mrv0541 02241215032D          

 30 33  0  0  0  0            999 V2000
   -1.4437   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -4.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -4.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3581   -3.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3581   -3.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6436   -2.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9291   -3.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -2.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -1.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -4.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -5.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
 12  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  2  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 21 28  1  6  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0034231
     RDKit          3D
Apterin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2067   -1.8775    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.7041    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.9735   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.6157    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6856    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6894   -0.7674   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.4053   -1.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1541    0.5001   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2608   -3.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.2518    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1430   -0.6406    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.2008    0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3632    2.2827   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.4285    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7587   -0.0265    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.4830    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.3657   -1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.5560   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.3653   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.5290   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.2274   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.1314   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    2.8150    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    2.5649    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    3.1644    2.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    1.6964    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    1.0442    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1474   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.2460    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.7934    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.4534    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.9146    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.5005    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -3.6535    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.7716   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.5544   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -1.6459    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -1.3264   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.7040   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.4064   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3141   -4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.8260   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.1596    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    1.6307    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.7468   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.1772    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.0071    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.3507    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.9078   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.7147   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.2875   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    3.5243    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -0.4653    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.5744    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  7 38  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 12 44  1  1
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 02241215032D          

 30 33  0  0  0  0            999 V2000
   -1.4437   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -4.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -4.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3581   -3.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3581   -3.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6436   -2.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9291   -3.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -2.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -1.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -4.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -5.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
 12  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  2  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 21 28  1  6  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034231

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14?,15+,16-,18?,19+/m1/s1

> <INCHI_KEY>
ALEQYOXVXJKFOM-JHJAVHFJSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.070042818582394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.9574381856666669

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.769243849684877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.116734207411831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836828110228

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
99.96169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8H,9H-furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034231
     RDKit          3D
Apterin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2067   -1.8775    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.7041    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.9735   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.6157    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6856    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6894   -0.7674   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.4053   -1.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1541    0.5001   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2608   -3.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.2518    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1430   -0.6406    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.2008    0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3632    2.2827   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.4285    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7587   -0.0265    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.4830    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.3657   -1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.5560   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.3653   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.5290   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.2274   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.1314   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    2.8150    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    2.5649    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    3.1644    2.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    1.6964    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    1.0442    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1474   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.2460    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.7934    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.4534    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.9146    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.5005    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -3.6535    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.7716   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.5544   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -1.6459    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -1.3264   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.7040   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.4064   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3141   -4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.8260   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.1596    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    1.6307    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.7468   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.1772    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.0071    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.3507    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.9078   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.7147   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.2875   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    3.5243    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -0.4653    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.5744    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  7 38  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 12 44  1  1
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 29 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.695  -7.975   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.029  -8.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.029 -10.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.695 -11.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.361 -10.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.361  -8.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.028 -11.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.306 -10.285   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.362  -7.975   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.824  -6.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.293  -6.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.028  -7.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.306  -8.745   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.450  -7.715   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.738  -5.324   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.594  -4.974   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.824  -3.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.364  -3.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.468  -7.284   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.801  -8.054   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.135  -7.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.135  -5.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.801  -4.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.468  -5.744   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.134  -4.974   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.801  -3.434   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.469  -4.974   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.469  -8.054   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.801  -9.594   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.135 -10.364   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1   12    5                                                  
CONECT    7    5    8                                                       
CONECT    8    7   13                                                       
CONECT    9    2                                                            
CONECT   10   11   14   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12    6   11   13                                                  
CONECT   13    8   14   12                                                  
CONECT   14   13   10                                                       
CONECT   15   11                                                            
CONECT   16   10   25   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   16   24                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0034231
HETATM    1  C1  UNL     1      -0.207  -1.878   2.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.028  -1.704   0.558  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.489  -2.973  -0.125  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.705  -0.616   0.041  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.084  -0.686   0.240  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.689  -0.767  -0.967  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.970  -0.405  -1.107  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.154   0.500  -2.333  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.731  -0.261  -3.447  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.641   0.252   0.041  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.143  -0.641   0.971  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.689   1.201   0.683  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.363   2.283  -0.113  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.481   0.429   1.141  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.759  -0.026   2.437  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.447  -1.483   0.302  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.755  -1.366  -1.052  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.880  -0.556  -1.207  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.769  -0.365  -2.270  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.807   0.529  -2.105  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.984   1.227  -0.929  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.012   2.131  -0.727  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.162   2.815   0.462  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.240   2.565   1.456  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.334   3.164   2.559  1.00  0.00           O  
HETATM   26  O9  UNL     1       4.254   1.696   1.258  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.112   1.044   0.123  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.065   0.147  -0.035  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.979  -0.246   0.930  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.079   0.793   1.002  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.697  -2.453   2.399  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.161  -0.915   2.590  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.076  -2.500   2.312  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.019  -3.653   0.574  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.194  -2.772  -0.958  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.353  -3.554  -0.557  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.261  -1.646   0.787  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.576  -1.326  -1.360  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.242   0.704  -2.451  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.543   1.406  -2.272  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.546   0.314  -4.222  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.523   0.826  -0.364  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.450  -0.160   1.764  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.215   1.631   1.586  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.208   2.747  -0.337  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.660   1.177   1.262  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.954  -1.007   2.361  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.037  -2.351   0.709  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.635  -0.908  -3.189  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.522   0.715  -2.893  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.697   2.288  -1.528  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.955   3.524   0.643  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.438  -0.465   1.930  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.548   1.574   1.389  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   16
CONECT    3   34   35   36
CONECT    4    5
CONECT    5    6   14   37
CONECT    6    7
CONECT    7    8   10   38
CONECT    8    9   39   40
CONECT    9   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   47
CONECT   16   17   29   48
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   27
CONECT   22   23   23   51
CONECT   23   24   52
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   53
CONECT   30   54
END

HMDB0034231
     RDKit          3D
Apterin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2067   -1.8775    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.7041    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.9735   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.6157    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6856    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6894   -0.7674   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.4053   -1.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1541    0.5001   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2608   -3.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.2518    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1430   -0.6406    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.2008    0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3632    2.2827   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.4285    1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7587   -0.0265    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.4830    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.3657   -1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.5560   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.3653   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.5290   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.2274   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.1314   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    2.8150    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    2.5649    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    3.1644    2.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    1.6964    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    1.0442    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1474   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.2460    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.7934    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.4534    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.9146    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.5005    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -3.6535    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.7716   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.5544   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -1.6459    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -1.3264   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.7040   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.4064   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3141   -4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.8260   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.1596    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    1.6307    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.7468   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.1772    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.0071    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.3507    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.9078   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.7147   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.2875   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    3.5243    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -0.4653    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.5744    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  7 38  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 12 44  1  1
 13 45  1  0
 14 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₁₀

Average Molecular Weight

424.3986

Monoisotopic Molecular Weight

424.136946988

IUPAC Name

9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

Traditional Name

9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8H,9H-furo[2,3-h]chromen-2-one

CAS Registry Number

53947-89-0

SMILES

CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O

InChI Identifier

InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14?,15+,16-,18?,19+/m1/s1

InChI Key

ALEQYOXVXJKFOM-JHJAVHFJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034231)
Cytoplasm (HMDB: HMDB0034231)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034231)

Source

Exogenous

Exogenous (HMDB: HMDB0034231)

Food

Food (HMDB: HMDB0034231)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)

Herb and spice

Herb

Lovage (FooDB: FOOD00100)

Endogenous

Plant

Plant (HMDB: HMDB0034231)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034231)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 242 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	46140 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.44 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.96	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.96 m³·mol⁻¹	ChemAxon
Polarizability	41.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.914	31661259
DarkChem	[M-H]-	189.476	31661259
DeepCCS	[M+H]+	187.541	30932474
DeepCCS	[M-H]-	185.146	30932474
DeepCCS	[M-2H]-	218.315	30932474
DeepCCS	[M+Na]+	193.282	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.67 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	137.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1564.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	375.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	275.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	653.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	277.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1185.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	319.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	86.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apterin	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3814.7	Standard polar	33892256
Apterin	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3373.4	Standard non polar	33892256
Apterin	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3728.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apterin,1TMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3497.7	Semi standard non polar	33892256
Apterin,1TMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3532.0	Semi standard non polar	33892256
Apterin,1TMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3570.0	Semi standard non polar	33892256
Apterin,1TMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3540.7	Semi standard non polar	33892256
Apterin,1TMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3533.6	Semi standard non polar	33892256
Apterin,2TMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3450.2	Semi standard non polar	33892256
Apterin,2TMS,isomer #10	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3467.7	Semi standard non polar	33892256
Apterin,2TMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3446.4	Semi standard non polar	33892256
Apterin,2TMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3439.6	Semi standard non polar	33892256
Apterin,2TMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3396.1	Semi standard non polar	33892256
Apterin,2TMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3513.3	Semi standard non polar	33892256
Apterin,2TMS,isomer #6	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3506.7	Semi standard non polar	33892256
Apterin,2TMS,isomer #7	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3458.4	Semi standard non polar	33892256
Apterin,2TMS,isomer #8	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3533.1	Semi standard non polar	33892256
Apterin,2TMS,isomer #9	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3493.0	Semi standard non polar	33892256
Apterin,3TMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3427.8	Semi standard non polar	33892256
Apterin,3TMS,isomer #10	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3478.8	Semi standard non polar	33892256
Apterin,3TMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3414.3	Semi standard non polar	33892256
Apterin,3TMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3393.5	Semi standard non polar	33892256
Apterin,3TMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3436.4	Semi standard non polar	33892256
Apterin,3TMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3390.5	Semi standard non polar	33892256
Apterin,3TMS,isomer #6	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3388.4	Semi standard non polar	33892256
Apterin,3TMS,isomer #7	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3506.2	Semi standard non polar	33892256
Apterin,3TMS,isomer #8	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3452.6	Semi standard non polar	33892256
Apterin,3TMS,isomer #9	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3437.5	Semi standard non polar	33892256
Apterin,4TMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3411.0	Semi standard non polar	33892256
Apterin,4TMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3375.6	Semi standard non polar	33892256
Apterin,4TMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3358.5	Semi standard non polar	33892256
Apterin,4TMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3384.7	Semi standard non polar	33892256
Apterin,4TMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3435.9	Semi standard non polar	33892256
Apterin,5TMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C	3363.4	Semi standard non polar	33892256
Apterin,1TBDMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3759.6	Semi standard non polar	33892256
Apterin,1TBDMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3779.9	Semi standard non polar	33892256
Apterin,1TBDMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3793.3	Semi standard non polar	33892256
Apterin,1TBDMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3775.3	Semi standard non polar	33892256
Apterin,1TBDMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	3793.8	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3931.1	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #10	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	3940.2	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3939.9	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3933.6	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	3912.9	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3945.4	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #6	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3944.0	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #7	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	3943.3	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #8	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	3967.6	Semi standard non polar	33892256
Apterin,2TBDMS,isomer #9	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	3961.5	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	4057.7	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #10	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4068.4	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	4044.6	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4033.7	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	4060.4	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4048.6	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #6	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4036.4	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #7	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	4070.0	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #8	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4040.9	Semi standard non polar	33892256
Apterin,3TBDMS,isomer #9	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4037.3	Semi standard non polar	33892256
Apterin,4TBDMS,isomer #1	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O	4151.6	Semi standard non polar	33892256
Apterin,4TBDMS,isomer #2	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4137.0	Semi standard non polar	33892256
Apterin,4TBDMS,isomer #3	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4121.6	Semi standard non polar	33892256
Apterin,4TBDMS,isomer #4	CC(C)(O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
Apterin,4TBDMS,isomer #5	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1OC2=CC=C3C=CC(=O)OC3=C2C1O[Si](C)(C)C(C)(C)C	4145.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-8829400000-2e38f1919cd4fdf6766a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apterin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2213319000-267c907785354fe7ac69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 10V, Positive-QTOF	splash10-03fs-0290400000-df8da294b16dc7d2becf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 20V, Positive-QTOF	splash10-03dj-3390000000-9000df3a276436b4d383	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 40V, Positive-QTOF	splash10-052s-3910000000-8ba79054ab16835a6c68	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 10V, Negative-QTOF	splash10-024i-3591600000-b193a10342a98e33f23d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 20V, Negative-QTOF	splash10-03di-1490100000-129d632094ea0fa7ed81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 40V, Negative-QTOF	splash10-0ik9-6690000000-84654dd48eb706a66bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 10V, Negative-QTOF	splash10-00di-0000900000-1bec2b97ee565cb262c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 20V, Negative-QTOF	splash10-08fr-4925300000-4a90c02332d929117e48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 40V, Negative-QTOF	splash10-08g3-8921000000-af5ea3c01216757cc071	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 10V, Positive-QTOF	splash10-004i-0210900000-e5760984f4da7d6dcaec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 20V, Positive-QTOF	splash10-0002-2390100000-9d4c1f7e354d970ae86b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apterin 40V, Positive-QTOF	splash10-08mi-9072000000-f4f8fdc7a527ae7d32cb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012542

KNApSAcK ID

C00031604

Chemspider ID

35013707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apterin

METLIN ID

Not Available

PubChem Compound

131751538

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Apterin (HMDB0034231)

MOL for HMDB0034231 (Apterin)

3D MOL for HMDB0034231 (Apterin)

3D SDF for HMDB0034231 (Apterin)

3D-SDF for HMDB0034231 (Apterin)

PDB for HMDB0034231 (Apterin)

3D PDB for HMDB0034231 (Apterin)

SMILES for HMDB0034231 (Apterin)

INCHI for HMDB0034231 (Apterin)

Structure for HMDB0034231 (Apterin)

3D Structure for HMDB0034231 (Apterin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra