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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:30:14 UTC

Update Date

2021-09-26 23:10:45 UTC

HMDB ID

HMDB0255694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nodulisporic acid

Description

5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nodulisporic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nodulisporic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161509252D          

 50 57  0  0  0  0            999 V2000
    8.6504   -3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -4.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -4.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3605   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3134    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2535   -2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531   -3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 24 48  2  0  0  0  0
 48 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 50  2  0  0  0  0
 23 50  1  0  0  0  0
M  END

HMDB0255694
     RDKit          3D
Nodulisporic acid
103110  0  0  0  0  0  0  0  0999 V2000
   -1.6694   -1.6799    3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.4077    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.2097    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -2.4389    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -2.3068    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -3.1479    1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.0123    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2180    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    1.0443   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    1.5390   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.7310   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.7668   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4361   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.2030    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.4827    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2707   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.5774    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    0.5834   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.0817   -1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -0.1019   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.9329   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.9114   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.9894   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.3588   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.2602    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893    0.9080    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.9215    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    1.8460    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    3.1045    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    4.0660    1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    3.2261    1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.7029    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.9604    2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.3787    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -2.4386    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.5044   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -2.1983   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    1.6726   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.6570   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    2.5697   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697    2.9678   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043    4.1239   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5819    3.3526   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.8183   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046    1.1546    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    1.8155    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2165   -0.2119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.9820    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -0.4427    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -1.0918   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.6740    4.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.0859    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -3.8579    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -2.6422    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0045    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.3457    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    2.5043   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    1.3876    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.0915    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.0268    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.1253   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.4411   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.9359   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.3123   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.6349   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -0.2555    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -3.7130   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.5696   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.5618   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -2.0349   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290   -0.1594   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.0447    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    0.9537    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    2.7789    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    1.7280   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.8931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -3.5028    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -1.5879    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -4.3264    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.7520    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -1.9312    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -3.0806    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8437   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.2079   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.2954   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.2119   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    2.2844   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    3.0614   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623    5.0674   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    4.3123    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3963    4.0222   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    4.1121   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    3.7950   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    2.4486   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.6057    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1665    2.0877    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864    1.0029    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.8688    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700   -0.1060    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247   -0.5979   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.3497    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.9611    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.1957   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 50103  1  0
M  END


  Mrv1533004161509252D          

 50 57  0  0  0  0            999 V2000
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   10.3070   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1317   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0638   -2.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
  7 50  2  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255694

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h11-12,16,19-20,23,28-29,32-33,35,45-46H,1,13-15,17-18H2,2-10H3,(H,48,49)

> <INCHI_KEY>
UNCVXXVJJXJZII-UHFFFAOYSA-N

> <FORMULA>
C43H53NO6

> <MOLECULAR_WEIGHT>
679.898

> <EXACT_MASS>
679.387288431

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2201422257301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
6.600351135666669

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.737366186025168

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.702082965978669

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7026316445420385

> <JCHEM_POLAR_SURFACE_AREA>
108.99000000000001

> <JCHEM_REFRACTIVITY>
198.02980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255694
     RDKit          3D
Nodulisporic acid
103110  0  0  0  0  0  0  0  0999 V2000
   -1.6694   -1.6799    3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.4077    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.2097    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -2.4389    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -2.3068    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -3.1479    1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.0123    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2180    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    1.0443   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    1.5390   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.7310   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.7668   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4361   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.2030    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.4827    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2707   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.5774    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    0.5834   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.0817   -1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -0.1019   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.9329   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.9114   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.9894   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.3588   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.2602    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893    0.9080    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.9215    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    1.8460    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    3.1045    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    4.0660    1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    3.2261    1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.7029    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.9604    2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.3787    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6052   -1.5044   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -2.1983   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    1.6726   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.6570   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    2.5697   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697    2.9678   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043    4.1239   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5819    3.3526   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.8183   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046    1.1546    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    1.8155    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2165   -0.2119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.9820    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -0.4427    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -1.0918   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4780    2.5043   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    1.3876    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.0915    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.0268    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.1253   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.4411   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.9359   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.3123   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.6349   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -0.2555    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -3.7130   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.5696   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.5618   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -2.0349   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290   -0.1594   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.0447    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    0.9537    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    2.7789    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    1.7280   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.8931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -3.5028    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -1.5879    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -4.3264    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.7520    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -1.9312    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -3.0806    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8437   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.2079   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.2954   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.2119   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    2.2844   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    3.0614   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623    5.0674   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    4.3123    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3963    4.0222   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    4.1121   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    3.7950   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    2.4486   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.6057    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1665    2.0877    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864    1.0029    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.8688    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700   -0.1060    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247   -0.5979   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.3497    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.9611    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.1957   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 18 38  1  0
  9 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 14  4  1  0
 36 16  1  0
 48 39  1  0
 15  7  1  0
 36 21  1  0
 49  8  1  0
 15 11  2  0
 38 12  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
 10 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      16.147  -6.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.893  -7.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.041  -9.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.492  -7.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.152  -7.768   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.000  -9.300   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.502  -6.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.042  -5.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.701  -6.615   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.526  -8.145   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.566  -5.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.205  -4.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.311  -2.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.778  -3.066   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.900  -1.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.287  -2.680   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.139  -4.467   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.033  -5.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.127  -7.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.811  -6.658   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.735  -4.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.889  -3.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.349  -3.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.690  -3.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.329  -1.658   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.859  -1.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.013  -0.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.473  -1.302   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.779  -2.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.240  -3.300   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.468  -1.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.779  -3.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.514  -1.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.710  -0.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.445   0.759   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.985   0.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.641   2.073   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.102   2.033   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.377   3.426   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.546  -4.809   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.006  -5.298   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.392  -5.829   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.932  -5.340   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.626  -3.831   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.472  -4.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.165  -3.342   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.832  -4.845   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.825  -4.100   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      13.186  -5.501   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      11.656  -5.326   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31   32   40                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   30   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   29   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   26   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   24   49                                                  
CONECT   49   48    4   50                                                  
CONECT   50   49    7   23                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

COMPND    HMDB0255694
HETATM    1  C1  UNL     1      -1.669  -1.680   3.224  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.931  -2.408   2.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.164  -3.210   2.994  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.185  -2.439   0.942  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.719  -2.307   0.862  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.577  -3.148   1.189  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.004  -1.012   0.332  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.088  -0.218   0.030  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.917   1.044  -0.528  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.646   1.539  -0.798  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.552   0.731  -0.488  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.189   0.767  -0.579  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.337  -0.436  -0.078  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.737  -1.203   0.320  1.00  0.00           N  
HETATM   15  C13 UNL     1      -1.790  -0.483   0.057  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.781  -0.271  -0.215  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.310   0.577   0.929  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.899   0.583  -1.458  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.239   1.082  -1.799  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.197  -0.102  -1.803  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.041  -0.933  -0.573  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.105  -1.911  -0.414  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.100  -2.989  -1.509  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.450  -1.359  -0.411  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.984  -0.260   0.013  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.489   0.908   0.673  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.319   1.921   0.993  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.759   1.846   0.666  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.795   3.105   1.662  1.00  0.00           C  
HETATM   30  O2  UNL     1       7.530   4.066   1.977  1.00  0.00           O  
HETATM   31  O3  UNL     1       5.440   3.226   1.989  1.00  0.00           O  
HETATM   32  C28 UNL     1       4.958  -2.703   0.878  1.00  0.00           C  
HETATM   33  O4  UNL     1       5.194  -1.960   2.011  1.00  0.00           O  
HETATM   34  C29 UNL     1       3.637  -3.379   0.912  1.00  0.00           C  
HETATM   35  C30 UNL     1       2.529  -2.439   0.685  1.00  0.00           C  
HETATM   36  C31 UNL     1       2.605  -1.504  -0.470  1.00  0.00           C  
HETATM   37  C32 UNL     1       2.152  -2.198  -1.695  1.00  0.00           C  
HETATM   38  C33 UNL     1       0.916   1.673  -1.052  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.221   1.657  -0.716  1.00  0.00           C  
HETATM   40  C35 UNL     1      -5.733   2.570  -1.486  1.00  0.00           C  
HETATM   41  C36 UNL     1      -7.170   2.968  -1.408  1.00  0.00           C  
HETATM   42  C37 UNL     1      -7.404   4.124  -0.506  1.00  0.00           C  
HETATM   43  C38 UNL     1      -7.582   3.353  -2.819  1.00  0.00           C  
HETATM   44  O5  UNL     1      -7.889   1.818  -1.096  1.00  0.00           O  
HETATM   45  C39 UNL     1      -7.505   1.155   0.035  1.00  0.00           C  
HETATM   46  C40 UNL     1      -8.124   1.816   1.292  1.00  0.00           C  
HETATM   47  C41 UNL     1      -8.217  -0.212  -0.014  1.00  0.00           C  
HETATM   48  C42 UNL     1      -6.074   0.982   0.302  1.00  0.00           C  
HETATM   49  C43 UNL     1      -5.538  -0.443   0.201  1.00  0.00           C  
HETATM   50  O6  UNL     1      -6.041  -1.092  -0.918  1.00  0.00           O  
HETATM   51  H1  UNL     1      -1.482  -1.674   4.278  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.468  -1.086   2.827  1.00  0.00           H  
HETATM   53  H3  UNL     1      -0.271  -3.858   3.845  1.00  0.00           H  
HETATM   54  H4  UNL     1       0.984  -2.642   3.439  1.00  0.00           H  
HETATM   55  H5  UNL     1       0.509  -4.004   2.284  1.00  0.00           H  
HETATM   56  H6  UNL     1      -0.930  -3.346   0.453  1.00  0.00           H  
HETATM   57  H7  UNL     1      -2.478   2.504  -1.232  1.00  0.00           H  
HETATM   58  H8  UNL     1       2.969   1.388   0.636  1.00  0.00           H  
HETATM   59  H9  UNL     1       1.399   1.092   1.373  1.00  0.00           H  
HETATM   60  H10 UNL     1       2.740   0.027   1.758  1.00  0.00           H  
HETATM   61  H11 UNL     1       1.456   0.125  -2.363  1.00  0.00           H  
HETATM   62  H12 UNL     1       3.214   1.441  -2.862  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.617   1.936  -1.210  1.00  0.00           H  
HETATM   64  H14 UNL     1       5.219   0.312  -1.823  1.00  0.00           H  
HETATM   65  H15 UNL     1       4.064  -0.635  -2.758  1.00  0.00           H  
HETATM   66  H16 UNL     1       4.068  -0.255   0.303  1.00  0.00           H  
HETATM   67  H17 UNL     1       4.293  -3.713  -1.411  1.00  0.00           H  
HETATM   68  H18 UNL     1       5.197  -2.570  -2.509  1.00  0.00           H  
HETATM   69  H19 UNL     1       6.059  -3.562  -1.326  1.00  0.00           H  
HETATM   70  H20 UNL     1       7.265  -2.035  -0.885  1.00  0.00           H  
HETATM   71  H21 UNL     1       8.129  -0.159  -0.166  1.00  0.00           H  
HETATM   72  H22 UNL     1       5.477   1.045   0.954  1.00  0.00           H  
HETATM   73  H23 UNL     1       9.179   0.954   1.169  1.00  0.00           H  
HETATM   74  H24 UNL     1       9.262   2.779   0.993  1.00  0.00           H  
HETATM   75  H25 UNL     1       8.830   1.728  -0.453  1.00  0.00           H  
HETATM   76  H26 UNL     1       4.927   3.893   1.395  1.00  0.00           H  
HETATM   77  H27 UNL     1       5.748  -3.503   0.831  1.00  0.00           H  
HETATM   78  H28 UNL     1       6.086  -1.588   2.091  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.566  -4.326   0.330  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.525  -3.752   1.989  1.00  0.00           H  
HETATM   81  H31 UNL     1       2.313  -1.931   1.645  1.00  0.00           H  
HETATM   82  H32 UNL     1       1.606  -3.081   0.487  1.00  0.00           H  
HETATM   83  H33 UNL     1       1.180  -1.844  -2.103  1.00  0.00           H  
HETATM   84  H34 UNL     1       2.839  -2.208  -2.551  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.947  -3.295  -1.488  1.00  0.00           H  
HETATM   86  H36 UNL     1       0.622   2.212  -1.962  1.00  0.00           H  
HETATM   87  H37 UNL     1       1.342   2.284  -0.260  1.00  0.00           H  
HETATM   88  H38 UNL     1      -5.108   3.061  -2.205  1.00  0.00           H  
HETATM   89  H39 UNL     1      -7.462   5.067  -1.119  1.00  0.00           H  
HETATM   90  H40 UNL     1      -6.593   4.312   0.216  1.00  0.00           H  
HETATM   91  H41 UNL     1      -8.396   4.022  -0.032  1.00  0.00           H  
HETATM   92  H42 UNL     1      -6.899   4.112  -3.250  1.00  0.00           H  
HETATM   93  H43 UNL     1      -8.595   3.795  -2.847  1.00  0.00           H  
HETATM   94  H44 UNL     1      -7.486   2.449  -3.462  1.00  0.00           H  
HETATM   95  H45 UNL     1      -7.459   2.606   1.668  1.00  0.00           H  
HETATM   96  H46 UNL     1      -9.167   2.088   1.140  1.00  0.00           H  
HETATM   97  H47 UNL     1      -8.086   1.003   2.078  1.00  0.00           H  
HETATM   98  H48 UNL     1      -7.702  -0.869   0.701  1.00  0.00           H  
HETATM   99  H49 UNL     1      -9.270  -0.106   0.384  1.00  0.00           H  
HETATM  100  H50 UNL     1      -8.325  -0.598  -1.023  1.00  0.00           H  
HETATM  101  H51 UNL     1      -5.818   1.350   1.330  1.00  0.00           H  
HETATM  102  H52 UNL     1      -5.722  -0.961   1.144  1.00  0.00           H  
HETATM  103  H53 UNL     1      -5.344  -1.196  -1.617  1.00  0.00           H  
CONECT    1    2    2   51   52
CONECT    2    3    4
CONECT    3   53   54   55
CONECT    4    5   14   56
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   49
CONECT    9   10   10   39
CONECT   10   11   57
CONECT   11   12   15   15
CONECT   12   13   13   38
CONECT   13   14   16
CONECT   14   15
CONECT   16   17   18   36
CONECT   17   58   59   60
CONECT   18   19   38   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   36   66
CONECT   22   23   24   32
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   72
CONECT   27   28   29
CONECT   28   73   74   75
CONECT   29   30   30   31
CONECT   31   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79   80
CONECT   35   36   81   82
CONECT   36   37
CONECT   37   83   84   85
CONECT   38   86   87
CONECT   39   40   40   48
CONECT   40   41   88
CONECT   41   42   43   44
CONECT   42   89   90   91
CONECT   43   92   93   94
CONECT   44   45
CONECT   45   46   47   48
CONECT   46   95   96   97
CONECT   47   98   99  100
CONECT   48   49  101
CONECT   49   50  102
CONECT   50  103
END

HMDB0255694
     RDKit          3D
Nodulisporic acid
103110  0  0  0  0  0  0  0  0999 V2000
   -1.6694   -1.6799    3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.4077    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.2097    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -2.4389    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -2.3068    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -3.1479    1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.0123    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2180    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    1.0443   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    1.5390   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.7310   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.7668   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4361   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.2030    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.4827    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2707   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.5774    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    0.5834   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.0817   -1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -0.1019   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.9329   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.9114   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.9894   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.3588   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.2602    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893    0.9080    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.9215    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    1.8460    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    3.1045    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    4.0660    1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    3.2261    1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.7029    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.9604    2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.3787    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -2.4386    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.5044   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -2.1983   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    1.6726   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.6570   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    2.5697   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697    2.9678   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043    4.1239   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5819    3.3526   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.8183   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046    1.1546    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    1.8155    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2165   -0.2119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.9820    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -0.4427    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -1.0918   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.6740    4.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.0859    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -3.8579    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -2.6422    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0045    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.3457    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    2.5043   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    1.3876    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.0915    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.0268    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.1253   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.4411   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.9359   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.3123   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.6349   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -0.2555    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -3.7130   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.5696   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.5618   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -2.0349   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290   -0.1594   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.0447    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    0.9537    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    2.7789    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    1.7280   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.8931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -3.5028    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -1.5879    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -4.3264    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.7520    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -1.9312    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -3.0806    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8437   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.2079   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.2954   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.2119   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    2.2844   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    3.0614   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623    5.0674   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    4.3123    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3963    4.0222   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    4.1121   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    3.7950   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    2.4486   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.6057    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1665    2.0877    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864    1.0029    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.8688    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700   -0.1060    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247   -0.5979   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.3497    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.9611    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.1957   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 18 38  1  0
  9 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 14  4  1  0
 36 16  1  0
 48 39  1  0
 15  7  1  0
 36 21  1  0
 49  8  1  0
 15 11  2  0
 38 12  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
 10 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0,.0,.0,.0,.0,.0,]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoate	Generator
5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoate	Generator

Chemical Formula

C₄₃H₅₃NO₆

Average Molecular Weight

679.898

Monoisotopic Molecular Weight

679.387288431

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O

InChI Identifier

InChI=1S/C43H53NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h11-12,16,19-20,23,28-29,32-33,35,45-46H,1,13-15,17-18H2,2-10H3,(H,48,49)

InChI Key

UNCVXXVJJXJZII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
3-alkylindole
Indane
Indole
Indole or derivatives
Medium-chain fatty acid
Pyrrolizine
Aryl alkyl ketone
Aryl ketone
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Benzenoid
Pyran
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Vinylogous amide
Secondary alcohol
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	6.69	ALOGPS
logP	6.6	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	198.03 m³·mol⁻¹	ChemAxon
Polarizability	80.22 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	260.206	30932474
DeepCCS	[M-H]-	258.16	30932474
DeepCCS	[M-2H]-	291.4	30932474
DeepCCS	[M+Na]+	265.989	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nodulisporic acid	CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O	5370.4	Standard polar	33892256
Nodulisporic acid	CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O	4382.3	Standard non polar	33892256
Nodulisporic acid	CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O	5195.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nodulisporic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

74969142

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Nodulisporic acid (HMDB0255694)

MOL for HMDB0255694 (Nodulisporic acid)

3D MOL for HMDB0255694 (Nodulisporic acid)

3D SDF for HMDB0255694 (Nodulisporic acid)

3D-SDF for HMDB0255694 (Nodulisporic acid)

PDB for HMDB0255694 (Nodulisporic acid)

3D PDB for HMDB0255694 (Nodulisporic acid)

SMILES for HMDB0255694 (Nodulisporic acid)

INCHI for HMDB0255694 (Nodulisporic acid)

Structure for HMDB0255694 (Nodulisporic acid)

3D Structure for HMDB0255694 (Nodulisporic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra