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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:23:07 UTC

Update Date

2021-09-23 22:23:07 UTC

HMDB ID

HMDB0302989

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Celosianin

Description

Celosianin belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Celosianin has been detected, but not quantified in, spinaches (Spinacia oleracea). This could make celosianin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Celosianin.

Structure

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


  Mrv0541 02241220462D          

 62 67  0  0  1  0            999 V2000
    3.3055   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.9434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4649   -1.6958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9826   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.0911    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4281    0.7566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9103    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    2.8355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5440    3.6605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    4.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1150    3.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1183    2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    4.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    4.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    4.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    3.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0343    3.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5887    3.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3369    2.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5307    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    1.6024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4247    3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    4.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    5.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    6.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    6.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    6.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    5.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    6.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    6.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    5.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.6570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3396   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -4.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -3.7413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -0.7063    0.0000 O   0  5  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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 32 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 10 54  1  6  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  4 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  2 60  1  1  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  CHG  6   3   1   9   1  39  -1  56  -1  59  -1  62  -1
M  END

HMDB0302989
     RDKit          3D
Celosianin
100105  0  0  0  0  0  0  0  0999 V2000
    5.9185   -0.0137   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    0.7736   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    2.1924   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.9221   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    2.5038   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    3.3481   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    3.0907   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.9790   -3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.6620   -4.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.1430   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    1.3998   -3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.1035   -0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -1.2703   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7539   -1.5686    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.3747    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -0.4922    2.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5018    0.6274    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.2448    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.4743    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.1552    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.3588   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.8707    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.1904    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.0154    2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.7050    3.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    1.2482   -0.6754 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4134    0.5219   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    0.7488   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5916   -0.0773   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    0.1693   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591   -0.4685   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656   -0.2212   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8108    0.6199   -4.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1820   -0.8717   -3.3501 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.0110   -1.4274   -1.5240 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7726   -2.1682   -1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0043   -3.1373   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -2.9306    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7576   -4.2804   -0.4507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6413   -1.2457   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    2.4794   -1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5109    3.0340   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    2.8066   -3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    3.9348   -2.2372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4279    2.0386   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.6696    3.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.3245    4.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    2.4014    5.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    3.6380    5.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.0234    4.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947   -0.4827    6.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.0844    3.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6293   -2.2075    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.8957    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -3.8385    0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7100   -4.8289    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -4.3793    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -6.1155   -0.3713 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8028   -3.4634   -0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4625   -3.9338   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -2.0244   -1.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9818   -1.9399   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.7125   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    4.0243   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    4.2444   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    3.7671   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    2.1987   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.2418   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.7263   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.7358   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.8820    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.0901    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.0229    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.5435    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.2045    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8920    3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -0.4037   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    1.5715   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6014    0.8940   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3168   -1.0477   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7094   -2.1563   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942   -2.6540   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -1.8455   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -0.9453    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    3.2510   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    2.9300   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.3457   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.3592    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.4846    5.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    2.1943    6.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.8339    4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.0596    5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.2154    5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.3586    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -2.2100    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -4.5052    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -4.0880   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -4.9164   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.6051   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.8386   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 17 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 11  5  1  0
 61 13  1  0
 52 16  1  0
 24 19  1  0
 40 29  1  0
 45 21  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 13 70  1  6
 14 71  1  0
 16 72  1  1
 17 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 40 83  1  0
 40 84  1  0
 41 85  1  1
 45 86  1  0
 45 87  1  0
 47 88  1  6
 48 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  1
 51 93  1  0
 52 94  1  6
 53 95  1  0
 55 96  1  1
 59 97  1  6
 60 98  1  0
 61 99  1  6
 62100  1  0
M  CHG  6  26   1  34  -1  35   1  39  -1  44  -1  58  -1
M  END


  Mrv0541 02241220462D          

 62 67  0  0  1  0            999 V2000
    3.3055   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.9434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4649   -1.6958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9826   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.0911    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4281    0.7566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9103    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    2.8355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5440    3.6605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    4.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1150    3.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1183    2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    4.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    4.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    4.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    3.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0343    3.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5887    3.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3369    2.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5307    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    1.6024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4247    3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    4.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    5.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    6.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    6.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    6.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    5.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    6.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    6.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    5.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.6570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3396   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -4.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -3.7413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -0.7063    0.0000 O   0  5  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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 32 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 10 54  1  6  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  4 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  2 60  1  1  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  CHG  6   3   1   9   1  39  -1  56  -1  59  -1  62  -1
M  END
> <DATABASE_ID>
HMDB0302989

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=C\C=C3/C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38?,39?/m0/s1

> <INCHI_KEY>
VYAFZESLHLWKCS-AHJBFHQGSA-L

> <FORMULA>
C39H38N2O21

> <MOLECULAR_WEIGHT>
870.7198

> <EXACT_MASS>
870.196706288

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.65041802328886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-1,2,3,4-tetrahydropyridin-1-ium-2,6-dicarboxylate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-4.098898175805077

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7491066585643513

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4419938967000179

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2701961839027645

> <JCHEM_POLAR_SURFACE_AREA>
384.96999999999997

> <JCHEM_REFRACTIVITY>
267.46130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-2,3-dihydro-1H-pyridin-1-ium-2,6-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302989
     RDKit          3D
Celosianin
100105  0  0  0  0  0  0  0  0999 V2000
    5.9185   -0.0137   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    0.7736   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    2.1924   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.9221   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    2.5038   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    3.3481   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    3.0907   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.9790   -3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.6620   -4.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.1430   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    1.3998   -3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.1035   -0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -1.2703   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7539   -1.5686    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.3747    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -0.4922    2.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5018    0.6274    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.2448    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.4743    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.1552    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.3588   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.8707    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.1904    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.0154    2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.7050    3.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    1.2482   -0.6754 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4134    0.5219   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    0.7488   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5916   -0.0773   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    0.1693   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591   -0.4685   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656   -0.2212   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8108    0.6199   -4.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1820   -0.8717   -3.3501 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.0110   -1.4274   -1.5240 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7726   -2.1682   -1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0043   -3.1373   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -2.9306    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7576   -4.2804   -0.4507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6413   -1.2457   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    2.4794   -1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5109    3.0340   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    2.8066   -3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    3.9348   -2.2372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4279    2.0386   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.6696    3.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.3245    4.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    2.4014    5.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    3.6380    5.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.0234    4.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947   -0.4827    6.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.0844    3.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6293   -2.2075    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.8957    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -3.8385    0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7100   -4.8289    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -4.3793    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -6.1155   -0.3713 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8028   -3.4634   -0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4625   -3.9338   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -2.0244   -1.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9818   -1.9399   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.7125   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    4.0243   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    4.2444   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    3.7671   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    2.1987   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.2418   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.7263   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.7358   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.8820    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.0901    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.0229    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.5435    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.2045    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8920    3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -0.4037   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    1.5715   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6014    0.8940   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3168   -1.0477   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7094   -2.1563   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942   -2.6540   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -1.8455   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -0.9453    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    3.2510   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    2.9300   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.3457   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.3592    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.4846    5.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    2.1943    6.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.8339    4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.0596    5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.2154    5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.3586    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -2.2100    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -4.5052    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -4.0880   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -4.9164   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.6051   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.8386   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 17 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 11  5  1  0
 61 13  1  0
 52 16  1  0
 24 19  1  0
 40 29  1  0
 45 21  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 13 70  1  6
 14 71  1  0
 16 72  1  1
 17 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 40 83  1  0
 40 84  1  0
 41 85  1  1
 45 86  1  0
 45 87  1  0
 47 88  1  6
 48 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  1
 51 93  1  0
 52 94  1  6
 53 95  1  0
 55 96  1  1
 59 97  1  6
 60 98  1  0
 61 99  1  6
 62100  1  0
M  CHG  6  26   1  34  -1  35   1  39  -1  44  -1  58  -1
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  C   UNK     0       6.170  -1.606   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.702  -1.761   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.334  -3.165   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0       7.434  -4.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.902  -4.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.270  -2.856   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.690  -2.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.012  -1.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.576   0.170   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       2.666   1.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.566   2.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.033   2.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.363   2.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700   2.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.496   0.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.375  -0.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.039   0.652   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.071   0.677   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.077   2.961   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.024   4.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.355   5.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.349   6.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.012   7.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.681   6.822   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.687   5.282   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.126   7.388   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.837   8.097   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.934   8.813   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.655   8.298   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.688   4.471   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.022   5.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.492   6.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.997   7.096   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.032   5.956   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.562   4.490   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.057   4.163   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.511   3.206   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.172   1.659   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.044   2.991   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      17.593   6.261   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.987   8.353   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.514   8.449   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.234   9.998   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.729   9.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.506  11.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.258  12.237   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.877  11.557   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.774  10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.392   9.342   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.113  10.199   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.215  11.735   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.597  12.415   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.730   9.519   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.025   1.600   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.365   2.394   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.506   1.226   0.000  0.00  0.00           O-1
HETATM   57  C   UNK     0       8.101  -5.907   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.012  -7.511   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.259  -6.984   0.000  0.00  0.00           O-1
HETATM   60  C   UNK     0       9.406  -1.677   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.027  -1.872   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.017  -1.318   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   57                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12    9                                                  
CONECT   18   15                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34                                                            
CONECT   41   33                                                            
CONECT   42   32   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50                                                            
CONECT   54   10   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    4   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    2   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0302989
HETATM    1  O1  UNL     1       5.919  -0.014  -1.441  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.982   0.774  -1.246  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.903   2.192  -1.467  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.830   2.922  -1.973  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.121   2.504  -2.445  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.226   3.348  -2.234  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.454   3.091  -2.747  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.707   1.979  -3.515  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.933   1.662  -4.063  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.635   1.143  -3.733  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.366   1.400  -3.211  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.827   0.104  -0.718  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.844  -1.270  -0.494  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.754  -1.569   0.975  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.498  -1.375   1.532  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.468  -0.492   2.564  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.502   0.627   2.249  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.177   0.245   2.501  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.940   0.474   1.735  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.970   1.155   0.534  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.123   1.359  -0.193  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.327   0.871   0.275  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.338   0.190   1.459  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.172  -0.015   2.194  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.249  -0.705   3.371  1.00  0.00           O  
HETATM   26  N1  UNL     1      -4.381   1.248  -0.675  1.00  0.00           N1+
HETATM   27  C20 UNL     1      -5.413   0.522  -0.812  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.535   0.749  -1.707  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.592  -0.077  -1.757  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.715   0.169  -2.669  1.00  0.00           C  
HETATM   31  C24 UNL     1      -9.859  -0.468  -2.552  1.00  0.00           C  
HETATM   32  C25 UNL     1     -10.966  -0.221  -3.457  1.00  0.00           C  
HETATM   33  O7  UNL     1     -10.811   0.620  -4.376  1.00  0.00           O  
HETATM   34  O8  UNL     1     -12.182  -0.872  -3.350  1.00  0.00           O1-
HETATM   35  N2  UNL     1     -10.011  -1.427  -1.524  1.00  0.00           N1+
HETATM   36  C26 UNL     1      -8.773  -2.168  -1.314  1.00  0.00           C  
HETATM   37  C27 UNL     1      -9.004  -3.137  -0.218  1.00  0.00           C  
HETATM   38  O9  UNL     1      -8.522  -2.931   0.924  1.00  0.00           O  
HETATM   39  O10 UNL     1      -9.758  -4.280  -0.451  1.00  0.00           O1-
HETATM   40  C28 UNL     1      -7.641  -1.246  -0.884  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.906   2.479  -1.230  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.511   3.034  -2.407  1.00  0.00           C  
HETATM   43  O11 UNL     1      -4.177   2.807  -3.600  1.00  0.00           O  
HETATM   44  O12 UNL     1      -5.588   3.935  -2.237  1.00  0.00           O1-
HETATM   45  C31 UNL     1      -2.428   2.039  -1.500  1.00  0.00           C  
HETATM   46  O13 UNL     1       1.748   1.670   3.164  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.501   1.324   4.458  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.033   2.401   5.375  1.00  0.00           C  
HETATM   49  O14 UNL     1       1.410   3.638   5.106  1.00  0.00           O  
HETATM   50  C34 UNL     1       1.939  -0.023   4.891  1.00  0.00           C  
HETATM   51  O15 UNL     1       1.195  -0.483   6.006  1.00  0.00           O  
HETATM   52  C35 UNL     1       1.922  -1.084   3.853  1.00  0.00           C  
HETATM   53  O16 UNL     1       2.629  -2.207   4.256  1.00  0.00           O  
HETATM   54  O17 UNL     1       4.062  -2.896   1.251  1.00  0.00           O  
HETATM   55  C36 UNL     1       3.609  -3.838   0.401  1.00  0.00           C  
HETATM   56  C37 UNL     1       4.710  -4.829   0.046  1.00  0.00           C  
HETATM   57  O18 UNL     1       5.877  -4.379   0.164  1.00  0.00           O  
HETATM   58  O19 UNL     1       4.409  -6.116  -0.371  1.00  0.00           O1-
HETATM   59  C38 UNL     1       2.803  -3.463  -0.774  1.00  0.00           C  
HETATM   60  O20 UNL     1       1.463  -3.934  -0.674  1.00  0.00           O  
HETATM   61  C39 UNL     1       2.771  -2.024  -1.187  1.00  0.00           C  
HETATM   62  O21 UNL     1       2.982  -1.940  -2.589  1.00  0.00           O  
HETATM   63  H1  UNL     1       3.936   2.712  -1.172  1.00  0.00           H  
HETATM   64  H2  UNL     1       5.643   4.024  -2.077  1.00  0.00           H  
HETATM   65  H3  UNL     1       8.032   4.244  -1.618  1.00  0.00           H  
HETATM   66  H4  UNL     1      10.308   3.767  -2.567  1.00  0.00           H  
HETATM   67  H5  UNL     1      11.764   2.199  -3.965  1.00  0.00           H  
HETATM   68  H6  UNL     1       8.754   0.242  -4.333  1.00  0.00           H  
HETATM   69  H7  UNL     1       6.561   0.726  -3.504  1.00  0.00           H  
HETATM   70  H8  UNL     1       4.826  -1.736  -0.819  1.00  0.00           H  
HETATM   71  H9  UNL     1       4.487  -0.882   1.488  1.00  0.00           H  
HETATM   72  H10 UNL     1       3.489  -0.090   2.714  1.00  0.00           H  
HETATM   73  H11 UNL     1       1.584   1.023   1.238  1.00  0.00           H  
HETATM   74  H12 UNL     1      -0.020   1.543   0.162  1.00  0.00           H  
HETATM   75  H13 UNL     1      -4.293  -0.204   1.837  1.00  0.00           H  
HETATM   76  H14 UNL     1      -1.462  -0.892   3.947  1.00  0.00           H  
HETATM   77  H15 UNL     1      -5.529  -0.404  -0.200  1.00  0.00           H  
HETATM   78  H16 UNL     1      -6.618   1.572  -2.408  1.00  0.00           H  
HETATM   79  H17 UNL     1      -8.601   0.894  -3.460  1.00  0.00           H  
HETATM   80  H18 UNL     1     -10.317  -1.048  -0.618  1.00  0.00           H  
HETATM   81  H19 UNL     1     -10.709  -2.156  -1.829  1.00  0.00           H  
HETATM   82  H20 UNL     1      -8.494  -2.654  -2.263  1.00  0.00           H  
HETATM   83  H21 UNL     1      -6.696  -1.845  -1.011  1.00  0.00           H  
HETATM   84  H22 UNL     1      -7.722  -0.945   0.175  1.00  0.00           H  
HETATM   85  H23 UNL     1      -3.785   3.251  -0.410  1.00  0.00           H  
HETATM   86  H24 UNL     1      -1.823   2.930  -1.656  1.00  0.00           H  
HETATM   87  H25 UNL     1      -2.458   1.346  -2.348  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.375   1.359   4.587  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.136   2.485   5.358  1.00  0.00           H  
HETATM   90  H28 UNL     1       1.763   2.194   6.449  1.00  0.00           H  
HETATM   91  H29 UNL     1       1.413   3.834   4.139  1.00  0.00           H  
HETATM   92  H30 UNL     1       2.987   0.060   5.270  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.249  -0.215   5.864  1.00  0.00           H  
HETATM   94  H32 UNL     1       0.870  -1.359   3.632  1.00  0.00           H  
HETATM   95  H33 UNL     1       2.686  -2.210   5.251  1.00  0.00           H  
HETATM   96  H34 UNL     1       2.927  -4.505   1.037  1.00  0.00           H  
HETATM   97  H35 UNL     1       3.199  -4.088  -1.644  1.00  0.00           H  
HETATM   98  H36 UNL     1       1.510  -4.916  -0.579  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.749  -1.605  -0.962  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.965  -1.839  -2.764  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   63
CONECT    4    5   64
CONECT    5    6    6   11
CONECT    6    7   65
CONECT    7    8    8   66
CONECT    8    9   10
CONECT    9   67
CONECT   10   11   11   68
CONECT   11   69
CONECT   12   13
CONECT   13   14   61   70
CONECT   14   15   54   71
CONECT   15   16
CONECT   16   17   52   72
CONECT   17   18   46   73
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   74
CONECT   21   22   22   45
CONECT   22   23   26
CONECT   23   24   24   75
CONECT   24   25
CONECT   25   76
CONECT   26   27   27   41
CONECT   27   28   77
CONECT   28   29   29   78
CONECT   29   30   40
CONECT   30   31   31   79
CONECT   31   32   35
CONECT   32   33   33   34
CONECT   35   36   80   81
CONECT   36   37   40   82
CONECT   37   38   38   39
CONECT   40   83   84
CONECT   41   42   45   85
CONECT   42   43   43   44
CONECT   45   86   87
CONECT   46   47
CONECT   47   48   50   88
CONECT   48   49   89   90
CONECT   49   91
CONECT   50   51   52   92
CONECT   51   93
CONECT   52   53   94
CONECT   53   95
CONECT   54   55
CONECT   55   56   59   96
CONECT   56   57   57   58
CONECT   59   60   61   97
CONECT   60   98
CONECT   61   62   99
CONECT   62  100
END

HMDB0302989
     RDKit          3D
Celosianin
100105  0  0  0  0  0  0  0  0999 V2000
    5.9185   -0.0137   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    0.7736   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    2.1924   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.9221   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    2.5038   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    3.3481   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    3.0907   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.9790   -3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.6620   -4.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.1430   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    1.3998   -3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.1035   -0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -1.2703   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7539   -1.5686    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.3747    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -0.4922    2.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5018    0.6274    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.2448    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.4743    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.1552    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.3588   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.8707    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.1904    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.0154    2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.7050    3.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    1.2482   -0.6754 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4134    0.5219   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    0.7488   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5916   -0.0773   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    0.1693   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591   -0.4685   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9656   -0.2212   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8108    0.6199   -4.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1820   -0.8717   -3.3501 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.0110   -1.4274   -1.5240 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7726   -2.1682   -1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0043   -3.1373   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -2.9306    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7576   -4.2804   -0.4507 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6413   -1.2457   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    2.4794   -1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5109    3.0340   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    2.8066   -3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    3.9348   -2.2372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4279    2.0386   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.6696    3.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.3245    4.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    2.4014    5.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    3.6380    5.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.0234    4.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947   -0.4827    6.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.0844    3.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6293   -2.2075    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.8957    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -3.8385    0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7100   -4.8289    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -4.3793    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -6.1155   -0.3713 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8028   -3.4634   -0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4625   -3.9338   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -2.0244   -1.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9818   -1.9399   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.7125   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    4.0243   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    4.2444   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    3.7671   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    2.1987   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.2418   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.7263   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.7358   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.8820    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.0901    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.0229    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.5435    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.2045    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8920    3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -0.4037   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    1.5715   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6014    0.8940   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3168   -1.0477   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7094   -2.1563   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942   -2.6540   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -1.8455   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -0.9453    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    3.2510   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    2.9300   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.3457   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.3592    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.4846    5.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    2.1943    6.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.8339    4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.0596    5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.2154    5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.3586    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -2.2100    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -4.5052    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -4.0880   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -4.9164   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.6051   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.8386   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 17 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 11  5  1  0
 61 13  1  0
 52 16  1  0
 24 19  1  0
 40 29  1  0
 45 21  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 13 70  1  6
 14 71  1  0
 16 72  1  1
 17 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 40 83  1  0
 40 84  1  0
 41 85  1  1
 45 86  1  0
 45 87  1  0
 47 88  1  6
 48 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  1
 51 93  1  0
 52 94  1  6
 53 95  1  0
 55 96  1  1
 59 97  1  6
 60 98  1  0
 61 99  1  6
 62100  1  0
M  CHG  6  26   1  34  -1  35   1  39  -1  44  -1  58  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Coumaroylamaranthin	MetaCyc

Chemical Formula

C₃₉H₃₈N₂O₂₁

Average Molecular Weight

870.7198

Monoisotopic Molecular Weight

870.196706288

IUPAC Name

(2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-1,2,3,4-tetrahydropyridin-1-ium-2,6-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=C\C=C3/C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38?,39?/m0/s1

InChI Key

VYAFZESLHLWKCS-AHJBFHQGSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Betaxanthin skeleton
Pentacarboxylic acid or derivatives
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Coumaric acid ester
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
L-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Styrene
Tetrahydropyridine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Fatty acid ester
Hydropyridine
Oxane
Hydroxy acid
Monocyclic benzene moiety
Pyran
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid salt
Carboxylic acid ester
Shiff base
Amino acid
Secondary alcohol
Amino acid or derivatives
Secondary amine
Acetal
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Secondary aliphatic amine
Azacycle
Oxacycle
Organic salt
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Amine
Organooxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302989)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.48	ALOGPS
logP	-4.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	384.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	267.46 m³·mol⁻¹	ChemAxon
Polarizability	82.65 Å³	ChemAxon
Number of Rings	6	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
AllCCS	[M+H]+	264.371	32859911
AllCCS	[M+H-H2O]+	264.782	32859911
AllCCS	[M+Na]+	263.804	32859911
AllCCS	[M+NH4]+	263.938	32859911
AllCCS	[M-H]-	248.974	32859911
AllCCS	[M+Na-2H]-	252.276	32859911
AllCCS	[M+HCOO]-	255.985	32859911
DeepCCS	[M+H]+	247.373	30932474
DeepCCS	[M-H]-	245.72	30932474
DeepCCS	[M-2H]-	279.998	30932474
DeepCCS	[M+Na]+	253.53	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 10V, Positive-QTOF	splash10-00dr-0000000090-7ddb6edf6122eec39fa7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 20V, Positive-QTOF	splash10-00kr-0000000090-4076a38bde894eca3b04	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 40V, Positive-QTOF	splash10-029f-9102110160-1590f76d1b0a2fe3c6cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 10V, Negative-QTOF	splash10-014i-1000000090-3989263baac35a10489d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 20V, Negative-QTOF	splash10-0159-5100000090-9668ac76a62606c6bd46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celosianin 40V, Negative-QTOF	splash10-0596-9100000000-5f1e642e1790e454ef68	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007160

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54740360

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Celosianin (HMDB0302989)

MOL for HMDB0302989 (Celosianin)

3D MOL for HMDB0302989 (Celosianin)

3D SDF for HMDB0302989 (Celosianin)

3D-SDF for HMDB0302989 (Celosianin)

PDB for HMDB0302989 (Celosianin)

3D PDB for HMDB0302989 (Celosianin)

SMILES for HMDB0302989 (Celosianin)

INCHI for HMDB0302989 (Celosianin)

Structure for HMDB0302989 (Celosianin)

3D Structure for HMDB0302989 (Celosianin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra