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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:16:42 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034433

Secondary Accession Numbers

HMDB34433

Metabolite Identification

Common Name

Riboflavine 2',3',4',5'-tetrabutanoate

Description

Riboflavine 2',3',4',5'-tetrabutanoate 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. Based on a literature review very few articles have been published on Riboflavine 2',3',4',5'-tetrabutanoate.

Structure

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


  Mrv0541 02241219562D          

 47 49  0  0  0  0            999 V2000
    4.7224    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

HMDB0257212
     RDKit          3D
Riboflavin tetrabutyrate
 91 93  0  0  0  0  0  0  0  0999 V2000
    6.6850   -0.5714    2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.7118    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.3681    3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.3436    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -0.5889    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.7541    2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.4185    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -0.8226   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6301   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.3611   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -2.2403   -2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.1516   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -2.3787   -2.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -3.4081   -3.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.3788   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.5491    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.6540   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.5590   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    3.8277    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    3.6719    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.4483    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1726   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.0115    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.1590    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.9495    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.1907    1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    3.2851    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    4.4106    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    3.1767    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    1.9713    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605    1.8582    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.8155    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -0.4146    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -1.4816    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.7539    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.9066    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -5.2474   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -3.7752    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -5.0354    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.5464    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4068    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2227   -0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.9471   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.2608   -2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    1.9450   -3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    3.1395   -2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    4.0629   -3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -0.5087    3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -1.4285    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.7207    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.3539    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2027    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.2937    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.3136    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.8759    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.3711    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.6360   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.3511   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.7171   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -2.7771   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.0553   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -3.0076   -4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -4.1821   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -3.9654   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6088   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    4.0240    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.7737    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    4.6588    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.8622    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.8432    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    2.3524    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.9799    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.7605   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.9788    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8207    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    4.0444    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -2.8381   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -5.1999   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -6.0016   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -5.5639    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -4.8976    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.5316   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -5.7112    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.4669    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    2.3451   -3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.5060   -3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.7795   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    3.6292   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    4.8281   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    4.5651   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    3.4017   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 22 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 41 24  1  0
 32 25  1  0
 41 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 29 76  1  0
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
M  END


  Mrv0541 02241219562D          

 47 49  0  0  0  0            999 V2000
    4.7224    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034433

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)

> <INCHI_KEY>
MJNIWUJSIGSWKK-UHFFFAOYSA-N

> <FORMULA>
C33H44N4O10

> <MOLECULAR_WEIGHT>
656.7233

> <EXACT_MASS>
656.305743648

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64404936678912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tris(butanoyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
5.428379429333331

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.036923545060663

> <JCHEM_PKA_STRONGEST_BASIC>
1.2953419161140394

> <JCHEM_POLAR_SURFACE_AREA>
179.32999999999998

> <JCHEM_REFRACTIVITY>
169.78600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin tetrabutyrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257212
     RDKit          3D
Riboflavin tetrabutyrate
 91 93  0  0  0  0  0  0  0  0999 V2000
    6.6850   -0.5714    2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.7118    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.3681    3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.3436    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -0.5889    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.7541    2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.4185    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -0.8226   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6301   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.3611   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -2.2403   -2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.1516   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -2.3787   -2.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -3.4081   -3.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.3788   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.5491    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.6540   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.5590   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    3.8277    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    3.6719    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.4483    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1726   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.0115    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.1590    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.9495    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.1907    1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    3.2851    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    4.4106    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    3.1767    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    1.9713    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605    1.8582    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.8155    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -0.4146    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -1.4816    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.7539    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.9066    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -5.2474   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -3.7752    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -5.0354    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.5464    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4068    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2227   -0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.9471   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.2608   -2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    1.9450   -3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    3.1395   -2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    4.0629   -3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -0.5087    3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -1.4285    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.7207    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.3539    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2027    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.2937    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.3136    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.8759    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.3711    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.6360   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.3511   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.7171   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -2.7771   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.0553   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -3.0076   -4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -4.1821   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -3.9654   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6088   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    4.0240    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.7737    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    4.6588    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.8622    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.8432    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    2.3524    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.9799    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.7605   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.9788    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8207    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    4.0444    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -2.8381   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -5.1999   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -6.0016   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -5.5639    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -4.8976    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.5316   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -5.7112    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.4669    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    2.3451   -3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.5060   -3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.7795   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    3.6292   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    4.8281   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    4.5651   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    3.4017   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 22 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 41 24  1  0
 32 25  1  0
 41 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 29 76  1  0
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  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       8.815   0.769   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.415   1.469   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.415   3.008   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.156   3.848   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.156   5.387   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.757   3.008   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.757   1.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.156   0.769   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.156  -0.769   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.757  -1.609   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.757  -3.147   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.497  -3.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.497  -5.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -3.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.098  -3.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.238  -1.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.497  -0.909   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.357   0.630   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.098   1.469   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.698   0.769   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.279  -0.769   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.699   3.147   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.699   1.609   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.098   0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.098  -0.769   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.498  -1.609   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.420  -5.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.819  -4.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.420  -3.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.420  -2.028   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.958  -2.028   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.359   1.609   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.757   0.769   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.757  -0.769   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.158   1.609   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.416   0.769   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.815   1.469   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.778   6.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.238   6.226   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.238   4.687   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.699   4.687   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.839   4.687   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.158  -6.226   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.158  -4.687   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.757  -3.848   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.757  -2.308   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.158  -1.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   12   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18    7   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   30                                                       
CONECT   22   23   41                                                       
CONECT   23   20   22   24                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   46                                                       
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   21   29   31                                                  
CONECT   31   30                                                            
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   22   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   26   45   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0034433
HETATM    1  C1  UNL     1       5.318   4.854  -2.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.733   4.130  -3.267  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.491   3.338  -2.854  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.890   2.327  -1.817  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.114   2.215  -1.569  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.944   1.558  -1.166  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.388   0.610  -0.192  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.102   0.007   0.370  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.263  -0.942   1.345  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.037  -0.746   2.682  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.653   0.386   3.048  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.213  -1.776   3.711  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.603  -1.771   4.331  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.896  -0.450   4.986  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.058  -0.148  -0.644  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.819  -1.123  -1.459  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.691  -1.337  -2.782  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.845  -0.342  -3.521  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.385  -2.677  -3.317  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.610  -3.543  -3.447  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.174  -4.886  -3.997  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.401   0.196   0.289  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.424   0.009  -1.149  1.00  0.00           C  
HETATM   24  N1  UNL     1      -2.718   0.269  -0.653  1.00  0.00           N  
HETATM   25  C18 UNL     1      -3.569  -0.739  -0.265  1.00  0.00           C  
HETATM   26  N2  UNL     1      -3.229  -2.024  -0.446  1.00  0.00           N  
HETATM   27  C19 UNL     1      -4.075  -2.993  -0.090  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.751  -4.230  -0.263  1.00  0.00           O  
HETATM   29  N3  UNL     1      -5.282  -2.761   0.453  1.00  0.00           N  
HETATM   30  C20 UNL     1      -5.698  -1.507   0.666  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.833  -1.350   1.175  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.875  -0.462   0.321  1.00  0.00           C  
HETATM   33  N4  UNL     1      -5.283   0.790   0.497  1.00  0.00           N  
HETATM   34  C22 UNL     1      -4.442   1.772   0.111  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.863   3.072   0.280  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.116   4.170  -0.079  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.614   5.566   0.128  1.00  0.00           C  
HETATM   38  C26 UNL     1      -2.879   3.938  -0.640  1.00  0.00           C  
HETATM   39  C27 UNL     1      -2.022   5.076  -1.053  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.444   2.626  -0.815  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.188   1.524  -0.454  1.00  0.00           C  
HETATM   42  O9  UNL     1      -0.516  -0.945   0.725  1.00  0.00           O  
HETATM   43  C30 UNL     1      -0.623  -2.169   1.161  1.00  0.00           C  
HETATM   44  O10 UNL     1      -0.120  -3.008   0.320  1.00  0.00           O  
HETATM   45  C31 UNL     1      -1.222  -2.600   2.427  1.00  0.00           C  
HETATM   46  C32 UNL     1      -1.108  -4.119   2.510  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.743  -4.592   3.780  1.00  0.00           C  
HETATM   48  H1  UNL     1       4.789   4.618  -1.126  1.00  0.00           H  
HETATM   49  H2  UNL     1       6.366   4.543  -1.912  1.00  0.00           H  
HETATM   50  H3  UNL     1       5.353   5.949  -2.243  1.00  0.00           H  
HETATM   51  H4  UNL     1       5.517   3.468  -3.678  1.00  0.00           H  
HETATM   52  H5  UNL     1       4.444   4.907  -4.008  1.00  0.00           H  
HETATM   53  H6  UNL     1       2.797   4.058  -2.381  1.00  0.00           H  
HETATM   54  H7  UNL     1       3.060   2.824  -3.728  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.859   1.194   0.614  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.034  -0.113  -0.673  1.00  0.00           H  
HETATM   57  H10 UNL     1       1.728   0.927   0.978  1.00  0.00           H  
HETATM   58  H11 UNL     1       1.495  -1.637   4.575  1.00  0.00           H  
HETATM   59  H12 UNL     1       2.061  -2.791   3.320  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.747  -2.589   5.036  1.00  0.00           H  
HETATM   61  H14 UNL     1       4.361  -1.902   3.503  1.00  0.00           H  
HETATM   62  H15 UNL     1       3.633   0.384   4.326  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.311  -0.407   5.927  1.00  0.00           H  
HETATM   64  H17 UNL     1       4.983  -0.398   5.214  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.074   0.801  -1.213  1.00  0.00           H  
HETATM   66  H19 UNL     1      -0.021  -2.508  -4.355  1.00  0.00           H  
HETATM   67  H20 UNL     1      -0.383  -3.236  -2.750  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.096  -3.684  -2.450  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.370  -3.143  -4.138  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.940  -5.678  -3.739  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.223  -5.170  -3.484  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.989  -4.884  -5.067  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.303   1.117  -0.074  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.270  -1.019  -1.366  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.903   0.674  -1.774  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.921  -3.558   0.720  1.00  0.00           H  
HETATM   77  H30 UNL     1      -5.850   3.269   0.725  1.00  0.00           H  
HETATM   78  H31 UNL     1      -5.634   5.536   0.547  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.637   6.117  -0.834  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.983   6.080   0.876  1.00  0.00           H  
HETATM   81  H34 UNL     1      -2.117   5.173  -2.152  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.982   4.887  -0.731  1.00  0.00           H  
HETATM   83  H36 UNL     1      -2.417   5.984  -0.556  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.488   2.487  -1.288  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.735  -2.139   3.333  1.00  0.00           H  
HETATM   86  H39 UNL     1      -2.318  -2.336   2.460  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.640  -4.531   1.635  1.00  0.00           H  
HETATM   88  H41 UNL     1      -0.044  -4.419   2.420  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.280  -5.540   3.562  1.00  0.00           H  
HETATM   90  H43 UNL     1      -0.999  -4.706   4.587  1.00  0.00           H  
HETATM   91  H44 UNL     1      -2.494  -3.805   4.064  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   55   56
CONECT    8    9   15   57
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   62   63   64
CONECT   15   16   22   65
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   70   71   72
CONECT   22   23   42   73
CONECT   23   24   74   75
CONECT   24   25   41
CONECT   25   26   26   32
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   76
CONECT   30   31   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   41
CONECT   35   36   77
CONECT   36   37   38   38
CONECT   37   78   79   80
CONECT   38   39   40
CONECT   39   81   82   83
CONECT   40   41   41   84
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   85   86
CONECT   46   47   87   88
CONECT   47   89   90   91
END

HMDB0257212
     RDKit          3D
Riboflavin tetrabutyrate
 91 93  0  0  0  0  0  0  0  0999 V2000
    6.6850   -0.5714    2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.7118    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.3681    3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.3436    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -0.5889    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.7541    2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.4185    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -0.8226   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6301   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.3611   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -2.2403   -2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.1516   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -2.3787   -2.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -3.4081   -3.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.3788   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.5491    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.6540   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.5590   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    3.8277    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    3.6719    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.4483    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1726   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.0115    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.1590    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.9495    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.1907    1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    3.2851    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    4.4106    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    3.1767    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    1.9713    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605    1.8582    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.8155    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -0.4146    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -1.4816    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.7539    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.9066    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -5.2474   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -3.7752    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -5.0354    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.5464    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -1.4068    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2227   -0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.9471   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.2608   -2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    1.9450   -3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    3.1395   -2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    4.0629   -3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -0.5087    3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -1.4285    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.7207    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.3539    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2027    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.2937    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.3136    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.8759    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.3711    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1078   -0.3511   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.7171   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -2.7771   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.0553   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -3.0076   -4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -4.1821   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -3.9654   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6088   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    4.0240    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.7737    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    4.6588    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.8622    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.8432    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    2.3524    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.9799    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.7605   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.9788    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8207    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    4.0444    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -2.8381   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -5.1999   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -6.0016   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -5.5639    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -4.8976    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.5316   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -5.7112    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.4669    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    2.3451   -3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.5060   -3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.7795   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    3.6292   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    4.8281   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    4.5651   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    3.4017   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 47 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Riboflavine 2',3',4',5'-tetrabutanoic acid	Generator
Bituvitan	HMDB
Eyekas	HMDB
Hibon	HMDB
Lacflavin	HMDB
Riboflavin 2',3',4',5'-tetrabutyrate	HMDB
Riboflavin 2,3,4,5-tetrabutyrate	HMDB
Riboflavin butyrate	HMDB
Riboflavin butyrate (JP15)	HMDB
Riboflavin tetrabutyrate	HMDB
Riboflavin, 2',3',4',5'-tetrabutanoate	HMDB
Riboflavin, 2',3',4',5'-tetrabutyrate	HMDB
Riboflavine 2',3',4',5'-tetrabutanoate, 9ci	HMDB
Riboflavine butyrate	HMDB
Riboflavine tetrabutyrate	HMDB
Ribolact	HMDB
Tetra-O-butyrylriboflavin	HMDB
Viras	HMDB
Vitamin b2 2',3',4',5'-tetrabutyrate	HMDB
Vitamin b2 tetrabutyrate	HMDB
Wakaflavin L	HMDB
1,2,4-Tris(butanoyloxy)-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoic acid	Generator
Riboflavin tetrabutyrate, riboflavin-2-14C-labeled	MeSH

Chemical Formula

C₃₃H₄₄N₄O₁₀

Average Molecular Weight

656.7233

Monoisotopic Molecular Weight

656.305743648

IUPAC Name

1,2,4-tris(butanoyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate

Traditional Name

riboflavin tetrabutyrate

CAS Registry Number

752-56-7

SMILES

CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC

InChI Identifier

InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)

InChI Key

MJNIWUJSIGSWKK-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

Flavin
Tetracarboxylic acid or derivatives
Diazanaphthalene
Quinoxaline
Fatty acid ester
Pyrimidone
Pyrazine
Pyrimidine
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034433)

Cellular substructure

Membrane (HMDB: HMDB0034433)

Source

Exogenous

Food

Food (HMDB: HMDB0034433)

Not Available

Nutrient (HMDB: HMDB0034433)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	3.72	ALOGPS
logP	5.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	179.33 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	169.79 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	251.822	31661259
DarkChem	[M-H]-	242.215	31661259
DeepCCS	[M-2H]-	269.803	30932474
DeepCCS	[M+Na]+	244.638	30932474
AllCCS	[M+H]+	248.8	32859911
AllCCS	[M+H-H2O]+	248.2	32859911
AllCCS	[M+NH4]+	249.3	32859911
AllCCS	[M+Na]+	249.5	32859911
AllCCS	[M-H]-	228.8	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Riboflavine 2',3',4',5'-tetrabutanoate	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC	5244.0	Standard polar	33892256
Riboflavine 2',3',4',5'-tetrabutanoate	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC	3862.8	Standard non polar	33892256
Riboflavine 2',3',4',5'-tetrabutanoate	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC	4646.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Riboflavine 2',3',4',5'-tetrabutanoate,1TMS,isomer #1	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=NC(=O)N([Si](C)(C)C)C(=O)C2=NC2=CC(C)=C(C)C=C21)OC(=O)CCC	4556.3	Semi standard non polar	33892256
Riboflavine 2',3',4',5'-tetrabutanoate,1TMS,isomer #1	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=NC(=O)N([Si](C)(C)C)C(=O)C2=NC2=CC(C)=C(C)C=C21)OC(=O)CCC	4084.5	Standard non polar	33892256
Riboflavine 2',3',4',5'-tetrabutanoate,1TBDMS,isomer #1	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=NC2=CC(C)=C(C)C=C21)OC(=O)CCC	4699.1	Semi standard non polar	33892256
Riboflavine 2',3',4',5'-tetrabutanoate,1TBDMS,isomer #1	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=NC2=CC(C)=C(C)C=C21)OC(=O)CCC	4225.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2021191000-1ce7cef062053fcefebd	2017-09-01	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 - Riboflavine 2',3',4',5'-tetrabutanoate 10V, Positive-QTOF	splash10-01bi-2010595000-18751ea3f4d55b99592e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 20V, Positive-QTOF	splash10-0aos-4090681000-510c9762bef044412f53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 40V, Positive-QTOF	splash10-00xv-7490781000-4ce1dbee0f9cfb6740a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 10V, Negative-QTOF	splash10-03dr-9010446000-c01865b597772674f642	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 20V, Negative-QTOF	splash10-0006-9000000000-546f4cab4a599c470d20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 40V, Negative-QTOF	splash10-000f-9010000000-516cdd8631459bb0f912	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 10V, Positive-QTOF	splash10-00lr-0000890000-c5ebdbcc2cb4b5c26f5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 20V, Positive-QTOF	splash10-0gca-1000890000-06ba4fa7960db8059a25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 40V, Positive-QTOF	splash10-0006-9010141000-ff6e960dd5f8ed828ce6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 10V, Negative-QTOF	splash10-0a5j-1001988000-4459d4d7d7778b81046b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 20V, Negative-QTOF	splash10-000i-9000200000-2b49f3ee234068daa3d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Riboflavine 2',3',4',5'-tetrabutanoate 40V, Negative-QTOF	splash10-05nb-8030900000-19c32132aaa894604121	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012834

KNApSAcK ID

Not Available

Chemspider ID

4889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5065

PDB ID

Not Available

ChEBI ID

169085

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Riboflavine 2',3',4',5'-tetrabutanoate (HMDB0034433)

MOL for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

3D MOL for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

3D SDF for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

3D-SDF for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

PDB for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

3D PDB for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

SMILES for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

INCHI for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

Structure for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

3D Structure for HMDB0034433 (Riboflavine 2',3',4',5'-tetrabutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra