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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:24:37 UTC

Update Date

2021-09-26 22:57:04 UTC

HMDB ID

HMDB0247402

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ravtansine

Description

Ravtansine belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review a significant number of articles have been published on Ravtansine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ravtansine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ravtansine 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

  Mrv1652309112102242D          

 53 56  0  0  0  0            999 V2000
   -3.0009    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    4.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    5.1917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    3.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    2.8727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    4.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -1.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -1.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -1.4189    0.0000 O   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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 21 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
  5 53  1  0  0  0  0
M  END

HMDB0247402
     RDKit          3D
Ravtansine
107110  0  0  0  0  0  0  0  0999 V2000
   -5.2487    6.4162    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    6.0740    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    4.7920    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    3.7530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    2.4295    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.1418    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.1853    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    4.4856    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    5.8523   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    3.2007   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.3013   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    2.3243   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.6653   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.9350   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.0826   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.2043   -2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    0.7764   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.1708   -0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.8890   -2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.4132   -3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3595   -1.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    2.6395   -2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    0.6856   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.2735   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -0.5547   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -1.5483    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -1.2761    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -0.8249    2.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4947    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -2.9760    1.8743 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.3829   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.1475   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -1.9454   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.8601    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.2651    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -3.6509    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -3.5345    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -2.5619    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -3.2921    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -4.0743   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -4.0530    1.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -4.0012    2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -4.2814    3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.6305    2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -2.2430    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -2.6792   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -1.9235   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.7876    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -0.9578    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    0.3063    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.2292    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    1.9720   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    1.5464    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    7.5259    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    6.0731    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    5.9674    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    3.9726    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.0751    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    4.7668    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    4.8663   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    3.7781    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.6863   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.7705   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.4963   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.6392   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.2265   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.8037   -3.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.2765   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    3.0607   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    3.3548   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    2.4553   -3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.0910   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.2842    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -2.5309    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444   -1.8910   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.6308    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.4839    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.0743    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    0.5295    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.4881   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -0.9761    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -3.4271    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.4903   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.4054   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.0737   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.1807    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -3.9963   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -3.3928    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -4.6836    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -3.0025    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -4.5569    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -1.7231    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -2.1974   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -5.0096   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -4.6625    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.3731   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -2.3091   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -2.1067   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -0.8480   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -2.1467    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -1.2309    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045    0.4703    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    2.2856   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    1.5039   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.9395   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    2.1601    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.7162    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 53107  1  0
M  END

  Mrv1652309112102242D          

 53 56  0  0  0  0            999 V2000
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   -2.4911    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2002    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9147    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9160    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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  2 27  1  0  0  0  0
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 25 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 21 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
  5 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247402

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=CC=C(C)CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C3(C)OC3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)

> <INCHI_KEY>
JFCFGYGEYRIEBE-UHFFFAOYSA-N

> <FORMULA>
C38H54ClN3O10S

> <MOLECULAR_WEIGHT>
780.37

> <EXACT_MASS>
779.3218438

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.62884990392354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-(N,4-dimethyl-4-sulfanylpentanamido)propanoate

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.475656964999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.401090435914996

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969061147492905

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0382590086694035

> <JCHEM_POLAR_SURFACE_AREA>
156.47

> <JCHEM_REFRACTIVITY>
202.49400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-(N,4-dimethyl-4-sulfanylpentanamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247402
     RDKit          3D
Ravtansine
107110  0  0  0  0  0  0  0  0999 V2000
   -5.2487    6.4162    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    6.0740    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    4.7920    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    3.7530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    2.4295    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.1418    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.1853    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    4.4856    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    5.8523   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    3.2007   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.3013   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    2.3243   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.6653   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.9350   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.0826   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.2043   -2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    0.7764   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.1708   -0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.8890   -2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.4132   -3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3595   -1.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    2.6395   -2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    0.6856   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.2735   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -0.5547   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -1.5483    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -1.2761    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -0.8249    2.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4947    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -2.9760    1.8743 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.3829   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.1475   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -1.9454   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.8601    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.2651    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -3.6509    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -3.5345    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -2.5619    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -3.2921    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -4.0743   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -4.0530    1.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -4.0012    2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -4.2814    3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.6305    2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -2.2430    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -2.6792   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -1.9235   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.7876    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -0.9578    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    0.3063    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.2292    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    1.9720   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    1.5464    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    7.5259    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    6.0731    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    5.9674    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    3.9726    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.0751    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    4.7668    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    4.8663   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    3.7781    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.6863   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.7705   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.4963   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.6392   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.2265   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.8037   -3.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.2765   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    3.0607   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    3.3548   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    2.4553   -3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.0910   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.2842    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -2.5309    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444   -1.8910   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.6308    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.4839    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.0743    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    0.5295    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.4881   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -0.9761    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -3.4271    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.4903   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.4054   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.0737   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.1807    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -3.9963   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -3.3928    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -4.6836    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -3.0025    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -4.5569    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -1.7231    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -2.1974   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -5.0096   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -4.6625    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.3731   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -2.3091   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -2.1067   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -0.8480   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -2.1467    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -1.2309    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045    0.4703    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    2.2856   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    1.5039   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.9395   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    2.1601    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.7162    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  2  0
 17 19  1  0
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 19 21  1  0
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 21 23  1  0
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 53  5  1  0
  1 54  1  0
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 52105  1  0
 53106  1  0
 53107  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.602   2.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.650   1.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.276   0.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.808   0.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.434  -1.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.966  -1.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.871  -0.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.245   1.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.150   2.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.524   3.903   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.992   4.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.366   5.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.834   5.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.208   7.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.113   8.284   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.644   8.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.271   6.716   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.550   9.369   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.081   9.208   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -5.487   9.691   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0      -3.676   7.199   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.627   5.880   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.438   4.571   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.121   5.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.960   4.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.367   3.402   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.054   2.024   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.517   2.118   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.888   2.971   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.374   3.259   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.707   4.029   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.707   5.569   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.041   3.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.041   1.719   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.375   4.029   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.375   5.569   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.708   3.259   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.708   1.719   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.042   4.029   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.376   3.259   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.709   4.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.043   4.799   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.479   2.695   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       8.939   5.362   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0      -3.080   8.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.429   5.149   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.592  -2.810   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.124  -2.971   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -6.529  -2.488   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -4.998  -2.327   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.092  -3.573   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.371  -0.920   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.061  -2.649   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49   53                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14   22   45                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26    2   28                                                  
CONECT   28   27   26                                                       
CONECT   29   26                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   21                                                            
CONECT   46   10                                                            
CONECT   47    6   48                                                       
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    3                                                       
CONECT   53    5                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0247402
HETATM    1  C1  UNL     1      -5.249   6.416   1.167  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.014   6.074   0.614  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.485   4.792   0.633  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.142   3.753   1.204  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.615   2.430   1.235  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.394   2.142   0.677  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.700   3.185   0.085  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.269   4.486   0.082  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -1.398   5.852  -0.656  1.00  0.00          CL  
HETATM   10  N1  UNL     1      -0.420   3.201  -0.562  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.562   4.301  -0.235  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.141   2.324  -1.538  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.148   2.665  -2.269  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.329   0.935  -1.851  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.721   0.083  -1.194  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.891   0.204  -2.015  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.066   0.776  -1.524  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.059   1.171  -0.354  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.261   0.889  -2.417  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.468  -0.413  -3.124  1.00  0.00           C  
HETATM   21  N2  UNL     1       5.434   1.359  -1.784  1.00  0.00           N  
HETATM   22  C15 UNL     1       6.025   2.639  -2.244  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.111   0.686  -0.712  1.00  0.00           C  
HETATM   24  O5  UNL     1       7.146   1.273  -0.309  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.705  -0.555  -0.090  1.00  0.00           C  
HETATM   26  C18 UNL     1       6.683  -1.548   0.366  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.680  -1.276   1.403  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.088  -0.825   2.726  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.875  -0.495   1.052  1.00  0.00           C  
HETATM   30  S1  UNL     1       8.390  -2.976   1.874  1.00  0.00           S  
HETATM   31  C22 UNL     1       0.414  -1.383  -1.111  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.233  -2.147  -2.380  1.00  0.00           C  
HETATM   33  O6  UNL     1       1.622  -1.945  -0.393  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.219  -1.860   0.162  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.148  -3.265   0.479  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.645  -3.651   1.740  1.00  0.00           C  
HETATM   37  C27 UNL     1      -1.572  -3.534   0.783  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.563  -2.562   0.239  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.913  -3.292   0.239  1.00  0.00           C  
HETATM   40  O7  UNL     1      -3.983  -4.074  -0.916  1.00  0.00           O  
HETATM   41  N3  UNL     1      -4.078  -4.053   1.443  1.00  0.00           N  
HETATM   42  C30 UNL     1      -3.137  -4.001   2.526  1.00  0.00           C  
HETATM   43  O8  UNL     1      -3.516  -4.281   3.676  1.00  0.00           O  
HETATM   44  O9  UNL     1      -1.833  -3.630   2.193  1.00  0.00           O  
HETATM   45  C31 UNL     1      -4.984  -2.243   0.133  1.00  0.00           C  
HETATM   46  O10 UNL     1      -6.063  -2.679  -0.637  1.00  0.00           O  
HETATM   47  C32 UNL     1      -6.231  -1.924  -1.782  1.00  0.00           C  
HETATM   48  C33 UNL     1      -5.372  -1.788   1.485  1.00  0.00           C  
HETATM   49  C34 UNL     1      -6.369  -0.958   1.727  1.00  0.00           C  
HETATM   50  C35 UNL     1      -6.587   0.306   1.026  1.00  0.00           C  
HETATM   51  C36 UNL     1      -5.656   1.229   0.862  1.00  0.00           C  
HETATM   52  C37 UNL     1      -5.669   1.972  -0.427  1.00  0.00           C  
HETATM   53  C38 UNL     1      -4.622   1.546   1.919  1.00  0.00           C  
HETATM   54  H1  UNL     1      -5.278   7.526   1.326  1.00  0.00           H  
HETATM   55  H2  UNL     1      -6.071   6.073   0.522  1.00  0.00           H  
HETATM   56  H3  UNL     1      -5.293   5.967   2.193  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.128   3.973   1.654  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.992   1.075   0.719  1.00  0.00           H  
HETATM   59  H6  UNL     1       0.354   4.767   0.715  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.846   4.866  -1.102  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.545   3.778   0.028  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.304   0.686  -1.449  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.338   0.770  -2.956  1.00  0.00           H  
HETATM   64  H11 UNL     1       0.942   0.496  -0.206  1.00  0.00           H  
HETATM   65  H12 UNL     1       3.999   1.639  -3.237  1.00  0.00           H  
HETATM   66  H13 UNL     1       3.777  -1.227  -2.807  1.00  0.00           H  
HETATM   67  H14 UNL     1       5.512  -0.804  -3.070  1.00  0.00           H  
HETATM   68  H15 UNL     1       4.286  -0.277  -4.234  1.00  0.00           H  
HETATM   69  H16 UNL     1       6.659   3.061  -1.457  1.00  0.00           H  
HETATM   70  H17 UNL     1       5.206   3.355  -2.485  1.00  0.00           H  
HETATM   71  H18 UNL     1       6.658   2.455  -3.136  1.00  0.00           H  
HETATM   72  H19 UNL     1       4.993  -1.091  -0.794  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.982  -0.284   0.762  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.154  -2.531   0.650  1.00  0.00           H  
HETATM   75  H22 UNL     1       7.244  -1.891  -0.565  1.00  0.00           H  
HETATM   76  H23 UNL     1       6.608  -1.631   3.286  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.964  -0.484   3.352  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.452   0.074   2.602  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.847   0.530   1.493  1.00  0.00           H  
HETATM   80  H27 UNL     1       9.065  -0.488  -0.033  1.00  0.00           H  
HETATM   81  H28 UNL     1       9.800  -0.976   1.533  1.00  0.00           H  
HETATM   82  H29 UNL     1       9.143  -3.427   0.779  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.621  -1.490  -3.213  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.820  -2.405  -2.615  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.835  -3.074  -2.464  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.199  -1.181   1.055  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.188  -3.996  -0.289  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.701  -3.393   1.655  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.429  -4.684   2.045  1.00  0.00           H  
HETATM   90  H37 UNL     1       0.219  -3.002   2.560  1.00  0.00           H  
HETATM   91  H38 UNL     1      -1.877  -4.557   0.400  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.662  -1.723   0.984  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.303  -2.197  -0.753  1.00  0.00           H  
HETATM   94  H41 UNL     1      -4.141  -5.010  -0.701  1.00  0.00           H  
HETATM   95  H42 UNL     1      -4.913  -4.662   1.525  1.00  0.00           H  
HETATM   96  H43 UNL     1      -4.554  -1.373  -0.404  1.00  0.00           H  
HETATM   97  H44 UNL     1      -7.098  -2.309  -2.354  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.344  -2.107  -2.457  1.00  0.00           H  
HETATM   99  H46 UNL     1      -6.255  -0.848  -1.612  1.00  0.00           H  
HETATM  100  H47 UNL     1      -4.813  -2.147   2.364  1.00  0.00           H  
HETATM  101  H48 UNL     1      -7.097  -1.231   2.512  1.00  0.00           H  
HETATM  102  H49 UNL     1      -7.605   0.470   0.620  1.00  0.00           H  
HETATM  103  H50 UNL     1      -4.635   2.286  -0.716  1.00  0.00           H  
HETATM  104  H51 UNL     1      -6.221   1.504  -1.231  1.00  0.00           H  
HETATM  105  H52 UNL     1      -6.211   2.939  -0.207  1.00  0.00           H  
HETATM  106  H53 UNL     1      -5.224   2.160   2.695  1.00  0.00           H  
HETATM  107  H54 UNL     1      -4.329   0.716   2.521  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   57
CONECT    5    6    6   53
CONECT    6    7   58
CONECT    7    8    8   10
CONECT    8    9
CONECT   10   11   12
CONECT   11   59   60   61
CONECT   12   13   13   14
CONECT   14   15   62   63
CONECT   15   16   31   64
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21   65
CONECT   20   66   67   68
CONECT   21   22   23
CONECT   22   69   70   71
CONECT   23   24   24   25
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28   29   30
CONECT   28   76   77   78
CONECT   29   79   80   81
CONECT   30   82
CONECT   31   32   33   34
CONECT   32   83   84   85
CONECT   33   34
CONECT   34   35   86
CONECT   35   36   37   87
CONECT   36   88   89   90
CONECT   37   38   44   91
CONECT   38   39   92   93
CONECT   39   40   41   45
CONECT   40   94
CONECT   41   42   95
CONECT   42   43   43   44
CONECT   45   46   48   96
CONECT   46   47
CONECT   47   97   98   99
CONECT   48   49   49  100
CONECT   49   50  101
CONECT   50   51   51  102
CONECT   51   52   53
CONECT   52  103  104  105
CONECT   53  106  107
END

HMDB0247402
     RDKit          3D
Ravtansine
107110  0  0  0  0  0  0  0  0999 V2000
   -5.2487    6.4162    1.1669 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

Not Available

Chemical Formula

C₃₈H₅₄ClN₃O₁₀S

Average Molecular Weight

780.37

Monoisotopic Molecular Weight

779.3218438

IUPAC Name

11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-(N,4-dimethyl-4-sulfanylpentanamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C3(C)OC3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)

InChI Key

JFCFGYGEYRIEBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Alpha-amino acid ester
Macrolactam
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
Phenol ether
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Benzenoid
N-acyl-amine
Oxazinane
Carbamic acid ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Alkylthiol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Alkanolamine
Carbonyl group
Organonitrogen compound
Organic oxide
Organochloride
Hydrocarbon derivative
Organooxygen compound
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Organosulfur compound
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)

Source

Exogenous

Exogenous (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	5.02	ALOGPS
logP	4.48	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.49 m³·mol⁻¹	ChemAxon
Polarizability	80.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	272.152	30932474
DeepCCS	[M-H]-	270.202	30932474
DeepCCS	[M-2H]-	303.593	30932474
DeepCCS	[M+Na]+	277.893	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ravtansine	COC1C=CC=C(C)CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C3(C)OC3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2	6788.2	Standard polar	33892256
Ravtansine	COC1C=CC=C(C)CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C3(C)OC3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2	4718.1	Standard non polar	33892256
Ravtansine	COC1C=CC=C(C)CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C3(C)OC3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2	5170.7	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 - Ravtansine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ravtansine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ravtansine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ravtansine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ravtansine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ravtansine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 10V, Positive-QTOF	splash10-001i-0000000900-1cbde587b398e75cf52a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 20V, Positive-QTOF	splash10-0wna-4000049700-7faae9a75fa2fdb44489	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 40V, Positive-QTOF	splash10-03xs-3000093300-029d85016fe9d3989535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 10V, Negative-QTOF	splash10-004r-0210000900-396500a4497460af1a0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 20V, Negative-QTOF	splash10-004i-2900010100-807c567f45ba65037937	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ravtansine 40V, Negative-QTOF	splash10-004i-8910003100-24ed5fd261c559988c1b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

ImmunoGen

METLIN ID

Not Available

PubChem Compound

72973487

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 Ravtansine (HMDB0247402)

MOL for HMDB0247402 (Ravtansine)

3D MOL for HMDB0247402 (Ravtansine)

3D SDF for HMDB0247402 (Ravtansine)

3D-SDF for HMDB0247402 (Ravtansine)

PDB for HMDB0247402 (Ravtansine)

3D PDB for HMDB0247402 (Ravtansine)

SMILES for HMDB0247402 (Ravtansine)

INCHI for HMDB0247402 (Ravtansine)

Structure for HMDB0247402 (Ravtansine)

3D Structure for HMDB0247402 (Ravtansine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra