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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:35 UTC

Update Date

2021-09-26 23:05:01 UTC

HMDB ID

HMDB0252438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formacidine

Description

2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Formacidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formacidine 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


  Mrv1533004181500592D          

 59 62  0  0  0  0            999 V2000
   -0.2520    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    3.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    2.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -2.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -2.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -3.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -2.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -5.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -6.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -5.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -5.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -3.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 42 54  1  0  0  0  0
 54 55  1  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

HMDB0252438
     RDKit          3D
Formacidine
133136  0  0  0  0  0  0  0  0999 V2000
   -0.3199   -4.0435    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -3.0993    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.5189    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.9834   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -3.7499   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -3.8271   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.2624   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -2.7573   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.3147   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -4.3314    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -5.5161   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -3.9410    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -2.9809    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -1.8518    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.2161    3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.4873    3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0678    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -0.4683    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    0.5303    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.7141   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    1.0548   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    2.0379   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.3537   -1.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    3.6874   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    4.3656   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    1.6613   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886    1.5404   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    0.4513   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.4338    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -1.7969    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.2391    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.2180    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.1097    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    1.1579    3.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.3644    4.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -1.0640    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.8534    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.2429   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.9919    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.6919   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    1.9245   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.0175   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269    1.8319   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547    2.2270   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314    1.7108   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804    2.5427   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7044    3.5813    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    1.7034   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9874    3.2172   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8922    2.3001   -3.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375    4.0723   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    5.5411   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9227    3.6234   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -0.3202    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.1787   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -1.5983   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -2.2458    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -1.0198   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -2.2665    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -4.8917    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -3.5191    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.4836    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -3.0120    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -2.0891   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -3.2051   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -3.8671    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -4.8692   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -4.7775    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -6.0213   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -6.1900    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -5.1669   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -4.9072    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -3.5594    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -3.2721    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   -1.3016    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -1.3441    4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1077    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.0692    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    1.4898    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.5607   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.1670   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    1.5343   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.1681   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    2.0062   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    4.7269   -3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    3.0200   -4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.6328   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    5.3496   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    4.4001   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    4.3357   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    2.4461    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537    2.0067   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496    1.9824    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766    0.4520   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.2498    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -1.9738    3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -1.9129    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181500592D          

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M  END
> <DATABASE_ID>
HMDB0252438

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3

> <INCHI_KEY>
ACTOXUHEUCPTEW-UHFFFAOYSA-N

> <FORMULA>
C43H74N2O14

> <MOLECULAR_WEIGHT>
843.065

> <EXACT_MASS>
842.514005071

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.24500398215275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.4961133790000014

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.123805187320517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533481415187062

> <JCHEM_PKA_STRONGEST_BASIC>
9.279546624831108

> <JCHEM_POLAR_SURFACE_AREA>
195.38

> <JCHEM_REFRACTIVITY>
219.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252438
     RDKit          3D
Formacidine
133136  0  0  0  0  0  0  0  0999 V2000
   -0.3199   -4.0435    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -3.0993    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.5189    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.9834   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -3.7499   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -3.8271   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.2624   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -2.7573   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.3147   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -4.3314    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -5.5161   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -3.9410    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -2.9809    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -1.8518    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.2161    3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.4873    3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0678    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -0.470   1.479   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.863   0.709   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.197   1.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.863   2.249   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.668   2.410   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.863   3.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.197   4.559   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.197   6.099   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.531   3.789   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.864   4.559   0.000  0.00  0.00           C+0
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HETATM   47  C   UNK     0      -0.934 -10.809   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.949 -11.421   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.879  -9.673   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.909 -10.817   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.354  -8.208   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.861  -7.888   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.324  -7.064   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.767  -3.631   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.292  -2.166   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.322  -1.021   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -3.274  -3.951   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -4.304  -2.806   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.750  -5.415   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44                                                       
CONECT   54   42   55   57                                                  
CONECT   55   54   38   56                                                  
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

COMPND    HMDB0258425
HETATM    1  C1  UNL     1      -0.040   1.221  -4.132  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.581   1.647  -3.023  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.118   1.994  -1.917  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.084   3.556  -1.766  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.639   4.125  -2.777  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.507   4.015  -1.654  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.731   4.943  -0.527  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.891   5.915  -0.478  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.695   4.877   0.424  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.089   4.884   0.283  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.723   6.176   0.821  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.658   3.708   1.066  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.782   3.075   0.366  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.757   2.331  -0.711  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.699   1.879  -1.554  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.940   0.822  -1.575  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.957  -0.359  -0.625  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.696  -0.007   0.446  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.947  -0.224   0.664  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.658  -1.226   2.082  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.021  -1.743   2.314  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.412  -2.686   1.202  1.00  0.00           C  
HETATM   23  N1  UNL     1      -8.792  -3.120   1.415  1.00  0.00           N  
HETATM   24  C18 UNL     1      -8.760  -3.820   2.696  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.187  -4.037   0.398  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.213  -2.041  -0.120  1.00  0.00           C  
HETATM   27  C21 UNL     1      -8.317  -1.072  -0.452  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.956  -1.559  -0.276  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.630  -0.951  -0.333  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.638  -2.302  -1.150  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.388  -0.289  -0.709  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.595   0.603   0.134  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.157   1.483   1.174  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.848   0.845   2.315  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.400   1.613   3.107  1.00  0.00           O  
HETATM   36  C28 UNL     1       0.462   1.356  -0.631  1.00  0.00           C  
HETATM   37  O8  UNL     1       1.494   0.528  -0.892  1.00  0.00           O  
HETATM   38  C29 UNL     1       2.775   0.910  -1.000  1.00  0.00           C  
HETATM   39  O9  UNL     1       3.470   0.212  -1.886  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.158  -0.927  -1.483  1.00  0.00           C  
HETATM   41  C31 UNL     1       3.179  -1.961  -1.033  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.176  -0.606  -0.420  1.00  0.00           C  
HETATM   43  O10 UNL     1       6.433  -0.910  -0.776  1.00  0.00           O  
HETATM   44  C33 UNL     1       7.279  -1.491   0.108  1.00  0.00           C  
HETATM   45  C34 UNL     1       8.666  -0.958  -0.009  1.00  0.00           C  
HETATM   46  C35 UNL     1       9.709  -2.047  -0.178  1.00  0.00           C  
HETATM   47  C36 UNL     1       9.649  -2.611  -1.570  1.00  0.00           C  
HETATM   48  O11 UNL     1      10.953  -1.456   0.064  1.00  0.00           O  
HETATM   49  C37 UNL     1       9.538  -3.143   0.846  1.00  0.00           C  
HETATM   50  O12 UNL     1      10.053  -4.369   0.421  1.00  0.00           O  
HETATM   51  C38 UNL     1       8.058  -3.320   1.084  1.00  0.00           C  
HETATM   52  C39 UNL     1       7.691  -4.709   1.484  1.00  0.00           C  
HETATM   53  O13 UNL     1       7.414  -2.911  -0.106  1.00  0.00           O  
HETATM   54  C40 UNL     1       5.037   0.901  -0.125  1.00  0.00           C  
HETATM   55  N2  UNL     1       5.941   1.461   0.745  1.00  0.00           N  
HETATM   56  C41 UNL     1       6.018   1.105   2.096  1.00  0.00           C  
HETATM   57  C42 UNL     1       6.825   2.466   0.292  1.00  0.00           C  
HETATM   58  C43 UNL     1       3.562   0.985   0.336  1.00  0.00           C  
HETATM   59  O14 UNL     1       3.354  -0.115   1.135  1.00  0.00           O  
HETATM   60  H1  UNL     1       0.637   0.959  -4.975  1.00  0.00           H  
HETATM   61  H2  UNL     1      -0.776   0.424  -3.932  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.635   2.094  -4.541  1.00  0.00           H  
HETATM   63  H4  UNL     1      -1.172   1.815  -2.028  1.00  0.00           H  
HETATM   64  H5  UNL     1       0.392   3.751  -0.788  1.00  0.00           H  
HETATM   65  H6  UNL     1       1.215   4.878  -2.474  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.730   4.592  -2.594  1.00  0.00           H  
HETATM   67  H8  UNL     1      -2.224   3.194  -1.631  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.354   4.844  -0.770  1.00  0.00           H  
HETATM   69  H10 UNL     1      -4.345   7.039   0.246  1.00  0.00           H  
HETATM   70  H11 UNL     1      -4.595   6.301   1.894  1.00  0.00           H  
HETATM   71  H12 UNL     1      -5.797   6.080   0.519  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.863   3.011   1.355  1.00  0.00           H  
HETATM   73  H14 UNL     1      -5.017   4.145   2.043  1.00  0.00           H  
HETATM   74  H15 UNL     1      -6.783   3.249   0.826  1.00  0.00           H  
HETATM   75  H16 UNL     1      -6.793   2.023  -1.034  1.00  0.00           H  
HETATM   76  H17 UNL     1      -4.477   2.565  -2.445  1.00  0.00           H  
HETATM   77  H18 UNL     1      -3.167   0.679  -2.363  1.00  0.00           H  
HETATM   78  H19 UNL     1      -4.631  -1.109  -1.216  1.00  0.00           H  
HETATM   79  H20 UNL     1      -6.878  -0.386   0.825  1.00  0.00           H  
HETATM   80  H21 UNL     1      -5.274  -0.438   2.697  1.00  0.00           H  
HETATM   81  H22 UNL     1      -5.004  -1.957   1.694  1.00  0.00           H  
HETATM   82  H23 UNL     1      -6.950  -2.399   3.245  1.00  0.00           H  
HETATM   83  H24 UNL     1      -7.777  -0.941   2.497  1.00  0.00           H  
HETATM   84  H25 UNL     1      -6.727  -3.577   1.261  1.00  0.00           H  
HETATM   85  H26 UNL     1      -8.808  -3.149   3.569  1.00  0.00           H  
HETATM   86  H27 UNL     1      -7.777  -4.354   2.764  1.00  0.00           H  
HETATM   87  H28 UNL     1      -9.544  -4.608   2.698  1.00  0.00           H  
HETATM   88  H29 UNL     1     -10.044  -3.631  -0.205  1.00  0.00           H  
HETATM   89  H30 UNL     1      -9.569  -4.977   0.894  1.00  0.00           H  
HETATM   90  H31 UNL     1      -8.363  -4.393  -0.252  1.00  0.00           H  
HETATM   91  H32 UNL     1      -7.314  -2.848  -0.926  1.00  0.00           H  
HETATM   92  H33 UNL     1      -8.836  -0.736   0.459  1.00  0.00           H  
HETATM   93  H34 UNL     1      -8.003  -0.238  -1.077  1.00  0.00           H  
HETATM   94  H35 UNL     1      -9.145  -1.574  -1.055  1.00  0.00           H  
HETATM   95  H36 UNL     1      -2.638  -1.351   0.702  1.00  0.00           H  
HETATM   96  H37 UNL     1      -3.661  -2.650  -1.248  1.00  0.00           H  
HETATM   97  H38 UNL     1      -2.274  -1.992  -2.164  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.899  -2.978  -0.726  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.431   0.006  -1.807  1.00  0.00           H  
HETATM  100  H41 UNL     1      -0.633  -1.186  -0.879  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.058  -0.127   0.833  1.00  0.00           H  
HETATM  102  H43 UNL     1      -0.244   1.979   1.654  1.00  0.00           H  
HETATM  103  H44 UNL     1      -1.694   2.372   0.781  1.00  0.00           H  
HETATM  104  H45 UNL     1      -1.903  -0.198   2.503  1.00  0.00           H  
HETATM  105  H46 UNL     1       0.751   2.286  -0.091  1.00  0.00           H  
HETATM  106  H47 UNL     1       2.716   2.028  -1.266  1.00  0.00           H  
HETATM  107  H48 UNL     1       4.698  -1.302  -2.363  1.00  0.00           H  
HETATM  108  H49 UNL     1       3.551  -2.517  -0.123  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.164  -1.607  -0.783  1.00  0.00           H  
HETATM  110  H51 UNL     1       3.038  -2.781  -1.782  1.00  0.00           H  
HETATM  111  H52 UNL     1       4.927  -1.057   0.551  1.00  0.00           H  
HETATM  112  H53 UNL     1       6.896  -1.406   1.162  1.00  0.00           H  
HETATM  113  H54 UNL     1       8.979  -0.350   0.874  1.00  0.00           H  
HETATM  114  H55 UNL     1       8.789  -0.290  -0.913  1.00  0.00           H  
HETATM  115  H56 UNL     1       9.042  -3.526  -1.627  1.00  0.00           H  
HETATM  116  H57 UNL     1      10.690  -2.922  -1.874  1.00  0.00           H  
HETATM  117  H58 UNL     1       9.268  -1.839  -2.287  1.00  0.00           H  
HETATM  118  H59 UNL     1      10.916  -0.878   0.876  1.00  0.00           H  
HETATM  119  H60 UNL     1      10.021  -2.800   1.792  1.00  0.00           H  
HETATM  120  H61 UNL     1      10.884  -4.563   0.935  1.00  0.00           H  
HETATM  121  H62 UNL     1       7.753  -2.645   1.951  1.00  0.00           H  
HETATM  122  H63 UNL     1       7.509  -5.386   0.655  1.00  0.00           H  
HETATM  123  H64 UNL     1       8.525  -5.072   2.134  1.00  0.00           H  
HETATM  124  H65 UNL     1       6.814  -4.661   2.197  1.00  0.00           H  
HETATM  125  H66 UNL     1       5.072   1.406  -1.101  1.00  0.00           H  
HETATM  126  H67 UNL     1       7.075   0.798   2.317  1.00  0.00           H  
HETATM  127  H68 UNL     1       5.402   0.228   2.387  1.00  0.00           H  
HETATM  128  H69 UNL     1       5.844   1.992   2.797  1.00  0.00           H  
HETATM  129  H70 UNL     1       6.358   3.458   0.332  1.00  0.00           H  
HETATM  130  H71 UNL     1       7.770   2.368   0.872  1.00  0.00           H  
HETATM  131  H72 UNL     1       7.081   2.226  -0.791  1.00  0.00           H  
HETATM  132  H73 UNL     1       3.369   1.945   0.849  1.00  0.00           H  
HETATM  133  H74 UNL     1       2.716  -0.004   1.861  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   36   63
CONECT    4    5    6   64
CONECT    5   65
CONECT    6    7   66   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   68
CONECT   11   69   70   71
CONECT   12   13   72   73
CONECT   13   14   14   74
CONECT   14   15   75
CONECT   15   16   16   76
CONECT   16   17   77
CONECT   17   18   29   78
CONECT   18   19
CONECT   19   20   28   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   26   84
CONECT   23   24   25
CONECT   24   85   86   87
CONECT   25   88   89   90
CONECT   26   27   28   91
CONECT   27   92   93   94
CONECT   29   30   31   95
CONECT   30   96   97   98
CONECT   31   32   99  100
CONECT   32   33   36  101
CONECT   33   34  102  103
CONECT   34   35   35  104
CONECT   36   37  105
CONECT   37   38
CONECT   38   39   58  106
CONECT   39   40
CONECT   40   41   42  107
CONECT   41  108  109  110
CONECT   42   43   54  111
CONECT   43   44
CONECT   44   45   53  112
CONECT   45   46  113  114
CONECT   46   47   48   49
CONECT   47  115  116  117
CONECT   48  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52   53  121
CONECT   52  122  123  124
CONECT   54   55   58  125
CONECT   55   56   57
CONECT   56  126  127  128
CONECT   57  129  130  131
CONECT   58   59  132
CONECT   59  133
END

HMDB0252438
     RDKit          3D
Formacidine
133136  0  0  0  0  0  0  0  0999 V2000
   -0.3199   -4.0435    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -3.0993    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.5189    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.9834   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -3.7499   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -3.8271   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.2624   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -2.7573   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.3147   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -4.3314    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -5.5161   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -3.9410    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -2.9809    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -1.8518    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.2161    3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.4873    3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0678    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -0.4683    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    0.5303    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Spiramycin	MeSH
Spiramycine	MeSH
Demycarosylturimycin H	MeSH
Rovamycin	MeSH
Antibiotic 799	MeSH
Rovamycine	MeSH
Spiramycin adipate	MeSH
Selectomycin	MeSH

Chemical Formula

C₄₃H₇₄N₂O₁₄

Average Molecular Weight

843.065

Monoisotopic Molecular Weight

842.514005071

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C

InChI Identifier

InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3

InChI Key

ACTOXUHEUCPTEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.99	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	219.25 m³·mol⁻¹	ChemAxon
Polarizability	92.25 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	276.783	30932474
DeepCCS	[M-H]-	274.618	30932474
DeepCCS	[M-2H]-	308.088	30932474
DeepCCS	[M+Na]+	282.524	30932474
AllCCS	[M+H]+	288.3	32859911
AllCCS	[M+H-H2O]+	288.1	32859911
AllCCS	[M+NH4]+	288.5	32859911
AllCCS	[M+Na]+	288.6	32859911
AllCCS	[M-H]-	262.3	32859911
AllCCS	[M+Na-2H]-	269.0	32859911
AllCCS	[M+HCOO]-	276.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 10V, Positive-QTOF	splash10-0059-0103097160-2bbea98512d74a197615	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 20V, Positive-QTOF	splash10-0563-1406193000-3d7111735c2cf797f432	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 40V, Positive-QTOF	splash10-057i-3818091010-e3326d288af6ef81c2f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 10V, Negative-QTOF	splash10-0233-0482054290-255f9f02f4d536db5c5b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 20V, Negative-QTOF	splash10-00di-1511293110-ed0e6ec70ed1d87633de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 40V, Negative-QTOF	splash10-00di-4300091000-11d1ad0622c5fb426f79	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 10V, Positive-QTOF	splash10-0006-0100000090-2ad4d06655737083a2f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 20V, Positive-QTOF	splash10-0006-2500000290-3b1ba504dafdc3ec87fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 40V, Positive-QTOF	splash10-0006-4901020000-1a336fdb7642fb006616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 10V, Negative-QTOF	splash10-0006-0200001190-ac3ff5ccae38a5ca4b82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 20V, Negative-QTOF	splash10-0006-3800019350-ec997897eb4bd550c633	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formacidine 40V, Negative-QTOF	splash10-0a4i-1600292040-4319f86fbba16f9b516d	2021-10-12	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

5076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5266

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 Formacidine (HMDB0252438)

MOL for HMDB0252438 (Formacidine)

3D MOL for HMDB0252438 (Formacidine)

3D SDF for HMDB0252438 (Formacidine)

3D-SDF for HMDB0252438 (Formacidine)

PDB for HMDB0252438 (Formacidine)

3D PDB for HMDB0252438 (Formacidine)

SMILES for HMDB0252438 (Formacidine)

INCHI for HMDB0252438 (Formacidine)

Structure for HMDB0252438 (Formacidine)

3D Structure for HMDB0252438 (Formacidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra