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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:38 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036785

Secondary Accession Numbers

HMDB36785

Metabolite Identification

Common Name

Erioglaucine A

Description

Erioglaucine A belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review a small amount of articles have been published on Erioglaucine A.

Structure

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


  Mrv0541 05061309202D          

 51 55  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 11  2  0  0  0  0
 33 23  1  0  0  0  0
 34 12  2  0  0  0  0
 34 24  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  2  0  0  0  0
 36 35  1  0  0  0  0
 37 29  2  0  0  0  0
 37 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  2  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 39 32  1  0  0  0  0
 49 33  1  0  0  0  0
 49 40  2  0  0  0  0
 49 41  2  0  0  0  0
 49 42  1  0  0  0  0
 50 34  1  0  0  0  0
 50 43  2  0  0  0  0
 50 44  2  0  0  0  0
 50 45  1  0  0  0  0
 51 36  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  2  0  0  0  0
 51 48  2  0  0  0  0
M  CHG  1  38   1
M  END

HMDB0036785
     RDKit          3D
Erioglaucine A
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.6564    1.2838    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    1.7261    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.3541   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.7866   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.9689   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.8095   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    3.8565   -2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    5.1476   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    5.3156   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.9579   -1.7440 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8003    6.9372   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    7.8696   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    7.5711   -3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    4.2622   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.6553    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.4268    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.3460    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.8981    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.7528    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.4737    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -2.3031    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.0275    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -0.8328    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.6409   -0.0328 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0218    0.4155   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    1.7627   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.7293    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -1.2076    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4728   -0.4116    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7692    0.0208    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5319   -0.3568   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9551   -1.1575   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9277   -1.6688   -2.3901 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.1057   -0.7761   -2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0792   -1.7016   -3.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5364   -3.2088   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -1.5805   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.0085   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -0.3058    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -2.9085    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.7971    3.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.8748    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -5.1276    4.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -5.2627    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -4.1759    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -4.4425    0.1474 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2538   -4.1150   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -5.9367   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -3.7169   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.6721   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.0721   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9749    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    0.2167    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    1.4165    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    1.4144   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170    2.8813    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.0707   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    0.9354   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    1.7816   -2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    3.6648   -3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    5.9437   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    6.9971   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    4.4723   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.8303    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -0.4949    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -3.1844    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.7052    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    0.0980   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.5552   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    2.0871    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.5006   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    2.0670   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -2.6223   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -1.9137    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8833   -0.1154    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406    0.6470    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5468   -0.0419   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978   -3.8870   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -2.2049   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.8666   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.4118    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.7948    4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -3.7666    5.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -6.0424    4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -6.2503    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -3.7026    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.1337   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.2451   -1.7214 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 45 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
M  CHG  1  24   1
M  END


  Mrv0541 05061309202D          

 51 55  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 51 46  1  0  0  0  0
 51 47  2  0  0  0  0
 51 48  2  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
HMDB0036785

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

> <INCHI_KEY>
CTRXDTYTAAKVSM-UHFFFAOYSA-O

> <FORMULA>
C37H37N2O9S3

> <MOLECULAR_WEIGHT>
749.893

> <EXACT_MASS>
749.166117862

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.26198343898037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
2.6495560096254938

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
169.35999999999999

> <JCHEM_REFRACTIVITY>
222.1652000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036785
     RDKit          3D
Erioglaucine A
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.6564    1.2838    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    1.7261    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.3541   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.7866   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.9689   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.8095   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    3.8565   -2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    5.1476   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    5.3156   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.9579   -1.7440 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8003    6.9372   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9992   -4.1759    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
M  CHG  1  24   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.001  13.090   0.000  0.00  0.00           N+1
HETATM   39  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -12.003  14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.439  12.526   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.899  15.194   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.463  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.543  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.874   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.206   8.470   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0     -10.669  13.860   0.000  0.00  0.00           S+0
HETATM   50  S   UNK     0     -12.003  -2.310   0.000  0.00  0.00           S+0
HETATM   51  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   38                                                       
CONECT    4    2   39                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   27                                                       
CONECT   10    8   28                                                       
CONECT   11    7   33                                                       
CONECT   12    8   34                                                       
CONECT   13    5   35                                                       
CONECT   14    6   36                                                       
CONECT   15   19   29                                                       
CONECT   16   20   29                                                       
CONECT   17   21   30                                                       
CONECT   18   22   30                                                       
CONECT   19   15   31                                                       
CONECT   20   16   31                                                       
CONECT   21   17   32                                                       
CONECT   22   18   32                                                       
CONECT   23   27   33                                                       
CONECT   24   28   34                                                       
CONECT   25   27   38                                                       
CONECT   26   28   39                                                       
CONECT   27    9   23   25                                                  
CONECT   28   10   24   26                                                  
CONECT   29   15   16   37                                                  
CONECT   30   17   18   37                                                  
CONECT   31   19   20   38                                                  
CONECT   32   21   22   39                                                  
CONECT   33   11   23   49                                                  
CONECT   34   12   24   50                                                  
CONECT   35   13   36   37                                                  
CONECT   36   14   35   51                                                  
CONECT   37   29   30   35                                                  
CONECT   38    3   25   31                                                  
CONECT   39    4   26   32                                                  
CONECT   40   49                                                            
CONECT   41   49                                                            
CONECT   42   49                                                            
CONECT   43   50                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   51                                                            
CONECT   47   51                                                            
CONECT   48   51                                                            
CONECT   49   33   40   41   42                                             
CONECT   50   34   43   44   45                                             
CONECT   51   36   46   47   48                                             
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0036785
HETATM    1  C1  UNL     1       6.656   1.284   1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.245   1.726   0.209  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.015   1.354  -0.364  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.863   1.787  -1.807  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.694   2.969  -2.093  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.953   2.809  -2.698  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.775   3.857  -2.999  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.388   5.148  -2.710  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.147   5.316  -2.112  1.00  0.00           C  
HETATM   10  S1  UNL     1       5.635   6.958  -1.744  1.00  0.00           S  
HETATM   11  O1  UNL     1       4.800   6.937  -0.506  1.00  0.00           O  
HETATM   12  O2  UNL     1       6.832   7.870  -1.568  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.776   7.571  -3.057  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.324   4.262  -1.812  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.944   0.655   0.192  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.765   0.427   1.522  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.681  -0.346   1.967  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.769  -0.898   1.147  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.659  -1.753   1.557  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.584  -1.474   1.160  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.710  -2.303   1.538  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.949  -2.028   1.178  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.283  -0.833   0.351  1.00  0.00           C  
HETATM   24  N2  UNL     1      -4.493  -0.641  -0.033  1.00  0.00           N1+
HETATM   25  C19 UNL     1      -5.022   0.415  -0.803  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.417   1.763  -0.804  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.487  -1.729   0.232  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.875  -1.208   0.167  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.473  -0.412   1.109  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.769   0.021   1.027  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.532  -0.357  -0.061  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.955  -1.158  -1.024  1.00  0.00           C  
HETATM   33  S2  UNL     1      -9.928  -1.669  -2.390  1.00  0.00           S  
HETATM   34  O4  UNL     1     -11.106  -0.776  -2.516  1.00  0.00           O  
HETATM   35  O5  UNL     1      -9.079  -1.702  -3.628  1.00  0.00           O  
HETATM   36  O6  UNL     1     -10.536  -3.209  -2.021  1.00  0.00           O  
HETATM   37  C27 UNL     1      -7.658  -1.581  -0.926  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.159  -0.009  -0.024  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.890  -0.306   0.356  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.877  -2.909   2.387  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.967  -2.797   3.783  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.162  -3.875   4.586  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.280  -5.128   4.049  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.197  -5.263   2.691  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.999  -4.176   1.842  1.00  0.00           C  
HETATM   46  S3  UNL     1       1.015  -4.442   0.147  1.00  0.00           S  
HETATM   47  O7  UNL     1      -0.254  -4.115  -0.575  1.00  0.00           O  
HETATM   48  O8  UNL     1       1.224  -5.937  -0.110  1.00  0.00           O  
HETATM   49  O9  UNL     1       2.343  -3.717  -0.601  1.00  0.00           O  
HETATM   50  C36 UNL     1       1.935  -0.672  -0.233  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.982   0.072  -0.645  1.00  0.00           C  
HETATM   52  H1  UNL     1       6.355   1.975   2.382  1.00  0.00           H  
HETATM   53  H2  UNL     1       6.553   0.217   1.788  1.00  0.00           H  
HETATM   54  H3  UNL     1       7.802   1.417   1.572  1.00  0.00           H  
HETATM   55  H4  UNL     1       7.048   1.414  -0.529  1.00  0.00           H  
HETATM   56  H5  UNL     1       6.317   2.881   0.247  1.00  0.00           H  
HETATM   57  H6  UNL     1       3.784   2.071  -1.931  1.00  0.00           H  
HETATM   58  H7  UNL     1       5.190   0.935  -2.398  1.00  0.00           H  
HETATM   59  H8  UNL     1       7.234   1.782  -2.914  1.00  0.00           H  
HETATM   60  H9  UNL     1       8.745   3.665  -3.472  1.00  0.00           H  
HETATM   61  H10 UNL     1       8.056   5.944  -2.959  1.00  0.00           H  
HETATM   62  H11 UNL     1       3.980   6.997  -3.184  1.00  0.00           H  
HETATM   63  H12 UNL     1       4.378   4.472  -1.348  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.408   0.830   2.280  1.00  0.00           H  
HETATM   65  H14 UNL     1       2.600  -0.495   3.045  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.485  -3.184   2.145  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.739  -2.705   1.481  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.035   0.098  -1.917  1.00  0.00           H  
HETATM   69  H18 UNL     1      -6.131   0.555  -0.580  1.00  0.00           H  
HETATM   70  H19 UNL     1      -3.946   2.087   0.151  1.00  0.00           H  
HETATM   71  H20 UNL     1      -5.318   2.501  -0.844  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.874   2.067  -1.720  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.290  -2.622  -0.330  1.00  0.00           H  
HETATM   74  H23 UNL     1      -5.330  -1.914   1.349  1.00  0.00           H  
HETATM   75  H24 UNL     1      -6.883  -0.115   1.965  1.00  0.00           H  
HETATM   76  H25 UNL     1      -9.241   0.647   1.762  1.00  0.00           H  
HETATM   77  H26 UNL     1     -10.547  -0.042  -0.162  1.00  0.00           H  
HETATM   78  H27 UNL     1      -9.998  -3.887  -2.548  1.00  0.00           H  
HETATM   79  H28 UNL     1      -7.228  -2.205  -1.678  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.281   0.867  -0.658  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.145   0.412   0.036  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.873  -1.795   4.186  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.235  -3.767   5.683  1.00  0.00           H  
HETATM   84  H33 UNL     1       1.437  -6.042   4.607  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.285  -6.250   2.214  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.116  -3.703   0.046  1.00  0.00           H  
HETATM   87  H36 UNL     1       1.219  -1.134  -0.935  1.00  0.00           H  
HETATM   88  H37 UNL     1       3.116   0.245  -1.721  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   15
CONECT    4    5   57   58
CONECT    5    6    6   14
CONECT    6    7   59
CONECT    7    8    8   60
CONECT    8    9   61
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   62
CONECT   14   63
CONECT   15   16   16   51
CONECT   16   17   64
CONECT   17   18   18   65
CONECT   18   19   50
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   66
CONECT   22   23   67
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   68   69
CONECT   26   70   71   72
CONECT   27   28   73   74
CONECT   28   29   29   37
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   32   77
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   78
CONECT   37   79
CONECT   38   39   39   80
CONECT   39   81
CONECT   40   41   41   45
CONECT   41   42   82
CONECT   42   43   43   83
CONECT   43   44   84
CONECT   44   45   45   85
CONECT   45   46
CONECT   46   47   47   48   48
CONECT   46   49
CONECT   49   86
CONECT   50   51   51   87
CONECT   51   88
END

HMDB0036785
     RDKit          3D
Erioglaucine A
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.6564    1.2838    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    1.7261    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.3541   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.7866   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.9689   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.8095   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    3.8565   -2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    5.1476   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    5.3156   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.9579   -1.7440 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8003    6.9372   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    7.8696   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    7.5711   -3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    4.2622   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.6553    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.4268    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.3460    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.8981    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.7528    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.4737    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -2.3031    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.0275    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -0.8328    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.6409   -0.0328 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0218    0.4155   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    1.7627   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.7293    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -1.2076    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4728   -0.4116    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7692    0.0208    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5319   -0.3568   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9551   -1.1575   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9277   -1.6688   -2.3901 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.1057   -0.7761   -2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0792   -1.7016   -3.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5364   -3.2088   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -1.5805   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.0085   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -0.3058    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -2.9085    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.7971    3.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.8748    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -5.1276    4.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -5.2627    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -4.1759    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -4.4425    0.1474 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2538   -4.1150   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -5.9367   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -3.7169   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.6721   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.0721   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9749    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    0.2167    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    1.4165    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    1.4144   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170    2.8813    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.0707   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    0.9354   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    1.7816   -2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    3.6648   -3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    5.9437   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    6.9971   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    4.4723   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.8303    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -0.4949    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -3.1844    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.7052    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    0.0980   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.5552   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    2.0871    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.5006   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    2.0670   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -2.6223   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -1.9137    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8833   -0.1154    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2406    0.6470    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5468   -0.0419   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978   -3.8870   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -2.2049   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.8666   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.4118    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.7948    4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -3.7666    5.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -6.0424    4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -6.2503    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -3.7026    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.1337   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.2451   -1.7214 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 45 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
M  CHG  1  24   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alphazurine	HMDB
Brilliant blue 9	HMDB
C.I. 42090	HMDB
C.I. acid blue 9	HMDB
C.I. FOOD blue 2	HMDB
Disulphine lake blue eg	HMDB
e133	HMDB
Eriosky blue	HMDB
FD And C blue no. 1	HMDB
FOOD Blue 1	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium(1+)	HMDB
N-Ethyl-4-[(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)(2-sulphophenyl)methylidene]-N-[(3-sulphophenyl)methyl]cyclohexa-2,5-dien-1-iminium	Generator
Blue no. 1	MeSH
Brilliant blue al (3:1) salt	MeSH
Brilliant blue FCF	MeSH
Brilliant blue, disodium salt	MeSH
FOOD Blue 2	MeSH
Blue 4	MeSH
Brilliant blue	MeSH
Brilliant blue potassium, sodium salt	MeSH
Brilliant blue, aluminium salt	MeSH
F D And C blue #1	MeSH
Caries check blue	MeSH
Erioglaucine	MeSH
D And C blue no.4	MeSH
DC Blue no. 4	MeSH
FD And C blue no.1	MeSH
Acid blue 9	MeSH
Brilliant blue FCF, diammonium salt	MeSH
Brilliant blue diammonium salt	MeSH
Brilliant blue dipotassium salt	MeSH

Chemical Formula

C₃₇H₃₇N₂O₉S₃

Average Molecular Weight

749.893

Monoisotopic Molecular Weight

749.166117862

IUPAC Name

N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

Traditional Name

N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

CAS Registry Number

Not Available

SMILES

CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

InChI Key

CTRXDTYTAAKVSM-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Tertiary aliphatic/aromatic amine
Benzylamine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Organic sulfonic acid or derivatives
Organosulfonic acid
Azomethine
Sulfonyl
Organosulfonic acid or derivatives
Secondary ketimine
Tertiary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036785)
Cytoplasm (HMDB: HMDB0036785)

Source

Exogenous

Food

Food (HMDB: HMDB0036785)

Not Available

Nutrient (HMDB: HMDB0036785)

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
Water Solubility	0.00037 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	2.65	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.17 m³·mol⁻¹	ChemAxon
Polarizability	77.26 Å³	ChemAxon
Number of Rings	5	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]+	270.02	31661259
DarkChem	[M-H]-	261.902	31661259
DeepCCS	[M+H]+	254.457	30932474
DeepCCS	[M-H]-	252.718	30932474
DeepCCS	[M-2H]-	286.752	30932474
DeepCCS	[M+Na]+	260.528	30932474
AllCCS	[M+H]+	265.2	32859911
AllCCS	[M+H-H2O]+	264.8	32859911
AllCCS	[M+NH4]+	265.6	32859911
AllCCS	[M+Na]+	265.7	32859911
AllCCS	[M-H]-	239.5	32859911
AllCCS	[M+Na-2H]-	242.7	32859911
AllCCS	[M+HCOO]-	246.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erioglaucine A	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O	10747.2	Standard polar	33892256
Erioglaucine A	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O	4073.5	Standard non polar	33892256
Erioglaucine A	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O	6717.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erioglaucine A,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6693.3	Semi standard non polar	33892256
Erioglaucine A,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5528.1	Standard non polar	33892256
Erioglaucine A,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6691.1	Semi standard non polar	33892256
Erioglaucine A,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5529.4	Standard non polar	33892256
Erioglaucine A,1TMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	6732.0	Semi standard non polar	33892256
Erioglaucine A,1TMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5538.5	Standard non polar	33892256
Erioglaucine A,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6477.4	Semi standard non polar	33892256
Erioglaucine A,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5671.4	Standard non polar	33892256
Erioglaucine A,2TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	6522.7	Semi standard non polar	33892256
Erioglaucine A,2TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5679.5	Standard non polar	33892256
Erioglaucine A,2TMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	6519.5	Semi standard non polar	33892256
Erioglaucine A,2TMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5681.2	Standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6892.3	Semi standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5764.1	Standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6890.1	Semi standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5766.8	Standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	6935.0	Semi standard non polar	33892256
Erioglaucine A,1TBDMS,isomer #3	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5765.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erioglaucine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01e9-1200049800-970da46445403245c932	2017-11-06	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 - Erioglaucine A 10V, Positive-QTOF	splash10-0udi-0000000900-dc38047e5e35cc12124c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 20V, Positive-QTOF	splash10-0ufr-0000001900-d7bfe9cc9fa8af850a9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 40V, Positive-QTOF	splash10-056c-0010009100-165b8e68a6a272cdeefd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 10V, Negative-QTOF	splash10-0002-0000000900-1c71721c640f375427fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 20V, Negative-QTOF	splash10-0002-0000000900-2d163ad5e595ae63db02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 40V, Negative-QTOF	splash10-003r-9000011300-d021eb5957c78326e38e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 10V, Positive-QTOF	splash10-01bm-0000075900-ddeff1a203269ed37861	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 20V, Positive-QTOF	splash10-014u-2000069200-d4744183f11b108dd0f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erioglaucine A 40V, Positive-QTOF	splash10-001c-0400179100-995b0c178c6211d92430	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015727

KNApSAcK ID

Not Available

Chemspider ID

16603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17560

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

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

Showing metabocard for Erioglaucine A (HMDB0036785)

MOL for HMDB0036785 (Erioglaucine A)

3D MOL for HMDB0036785 (Erioglaucine A)

3D SDF for HMDB0036785 (Erioglaucine A)

3D-SDF for HMDB0036785 (Erioglaucine A)

PDB for HMDB0036785 (Erioglaucine A)

3D PDB for HMDB0036785 (Erioglaucine A)

SMILES for HMDB0036785 (Erioglaucine A)

INCHI for HMDB0036785 (Erioglaucine A)

Structure for HMDB0036785 (Erioglaucine A)

3D Structure for HMDB0036785 (Erioglaucine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra