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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:33:28 UTC

Update Date

2021-09-24 01:33:28 UTC

HMDB ID

HMDB0303393

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Curvacin A

Description

(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole belongs to the class of organic compounds known as imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' = organyl group. Based on a literature review very few articles have been published on (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole.

Structure

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

  Mrv1533007131513512D          

 35 36  0  0  1  0            999 V2000
   -2.5194   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   -8.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486   -8.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8949   -9.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -9.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -9.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -8.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -7.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -9.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543  -10.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -8.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119  -10.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -7.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -8.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  1  0  0  0
 19 16  1  0  0  0  0
 20 13  1  6  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25  4  1  0  0  0  0
 21 25  1  6  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  6  0  0  0
M  END

HMDB0303393
     RDKit          3D
Curvacin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    9.4520   -0.1173    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -0.2583    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.1377    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.9290   -0.6524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3579    1.2760   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.0176   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3806   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    1.1913   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.0412   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    0.4279   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.0928   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    0.4783   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.7235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.3368   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.6352   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -1.4245    0.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9020   -2.8903    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.9392    0.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9112   -1.6786    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736   -1.5404    2.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3778   -1.1913    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134   -0.2993    2.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4063    1.0550    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -1.0897    1.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    2.1525   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    2.4816   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -0.4946    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    0.3282   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -0.7744    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    0.6324    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.7928    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    0.3823   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.7925   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.8832   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.6228   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.5656   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.1904   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.6600   -3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.3448   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.5435    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0217   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.5000    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.1110    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.1009   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.2088   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.4559   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.2498   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.2920   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.2861    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -3.5882    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -3.0691   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3800   -2.3838    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -1.7911    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1735   -0.9201    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072   -0.2633    3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    1.0805    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    1.6599    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    1.5785    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.5541   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    3.5598   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505    1.9203   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  1  0
 24 16  1  0
 22 20  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

  Mrv1533007131513512D          

 35 36  0  0  1  0            999 V2000
   -2.5194   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   -8.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486   -8.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8949   -9.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -9.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -9.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -8.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -7.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -9.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543  -10.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -8.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119  -10.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -7.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -8.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  1  0  0  0
 19 16  1  0  0  0  0
 20 13  1  6  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25  4  1  0  0  0  0
 21 25  1  6  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303393

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C([H])=C(\[H])[C@]1([H])CSC(=N1)[C@]1([H])C[C@]1([H])C)=C(\[H])/C(/[H])=C(\C)CC[C@]([H])(CC=C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
LUEYTMPPCOCKBX-KWYHTCOPSA-N

> <FORMULA>
C23H35NOS

> <MOLECULAR_WEIGHT>
373.6

> <EXACT_MASS>
373.243935925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53762363325639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
6.088965530666667

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.353841748706322

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
118.94169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303393
     RDKit          3D
Curvacin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    9.4520   -0.1173    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -0.2583    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.1377    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.9290   -0.6524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3579    1.2760   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.0176   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3806   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    1.1913   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.0412   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    0.4279   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.0928   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    0.4783   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.7235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.3368   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.6352   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -1.4245    0.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9020   -2.8903    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.9392    0.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9112   -1.6786    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736   -1.5404    2.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3778   -1.1913    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134   -0.2993    2.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4063    1.0550    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -1.0897    1.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    2.1525   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    2.4816   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -0.4946    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    0.3282   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -0.7744    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    0.6324    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.7928    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    0.3823   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.7925   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.8832   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.6228   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.5656   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.1904   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.6600   -3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.3448   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.5435    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0217   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.5000    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.1110    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.1009   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.2088   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.4559   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.2498   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.2920   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.2861    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -3.5882    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -3.0691   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3800   -2.3838    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -1.7911    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1735   -0.9201    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072   -0.2633    3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    1.0805    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    1.6599    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    1.5785    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.5541   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    3.5598   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505    1.9203   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  1  0
 24 16  1  0
 22 20  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -4.703 -15.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.299 -13.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.916 -15.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.632 -18.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.369 -15.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.634 -15.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.300 -15.810   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.968 -15.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.967 -15.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.968 -17.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.035 -15.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.633 -15.810   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.301 -18.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.966 -15.810   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.632 -15.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.850 -17.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.796 -15.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.299 -15.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.011 -16.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.635 -17.350   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.702 -15.810   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.604 -16.993   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.072 -16.832   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.042 -17.976   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -0.702 -17.350   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      14.302 -15.498   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       7.300 -17.350   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.967 -13.500   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.634 -18.120   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.633 -17.350   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.301 -19.660   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      17.042 -15.170   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      12.716 -18.888   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.702 -14.270   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      16.363 -15.472   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   25                                                            
CONECT    5    1   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9   27                                                  
CONECT    8    6   10                                                       
CONECT    9    7   12   28                                                  
CONECT   10    8   13   29                                                  
CONECT   11    5   21                                                       
CONECT   12    9   18   30                                                  
CONECT   13   10   20   31                                                  
CONECT   14   15   18                                                       
CONECT   15   14   21                                                       
CONECT   16   19   22                                                       
CONECT   17   20   26                                                       
CONECT   18    2   12   14                                                  
CONECT   19    3   16   22   32                                             
CONECT   20   13   17   24   33                                             
CONECT   21   11   15   25   34                                             
CONECT   22   16   19   23   35                                             
CONECT   23   22   24   26                                                  
CONECT   24   20   23                                                       
CONECT   25    4   21                                                       
CONECT   26   17   23                                                       
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0303393
HETATM    1  C1  UNL     1       9.452  -0.117   0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.300  -0.258   0.970  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.957   0.138   0.575  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.854   0.929  -0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.358   1.276  -0.957  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.617  -0.018  -1.124  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.190   0.381  -1.458  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.927   1.191  -2.679  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.161   0.041  -0.715  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.797   0.428  -1.043  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.239   0.093  -0.301  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.634   0.478  -0.620  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.548  -0.723  -0.809  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.920  -0.337  -1.112  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.942  -0.635  -0.379  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.781  -1.425   0.875  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.902  -2.890   0.436  1.00  0.00           C  
HETATM   18  S1  UNL     1      -6.750  -2.939   0.407  1.00  0.00           S  
HETATM   19  C18 UNL     1      -6.911  -1.679   1.704  1.00  0.00           C  
HETATM   20  C19 UNL     1      -8.174  -1.540   2.468  1.00  0.00           C  
HETATM   21  C20 UNL     1      -9.378  -1.191   1.564  1.00  0.00           C  
HETATM   22  C21 UNL     1      -8.913  -0.299   2.635  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.406   1.055   2.259  1.00  0.00           C  
HETATM   24  N1  UNL     1      -5.829  -1.090   1.728  1.00  0.00           N  
HETATM   25  O1  UNL     1       7.529   2.153  -0.645  1.00  0.00           O  
HETATM   26  C23 UNL     1       8.184   2.482  -1.793  1.00  0.00           C  
HETATM   27  H1  UNL     1      10.375  -0.495   0.841  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.586   0.328  -0.597  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.385  -0.774   1.966  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.415   0.632   1.445  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.310  -0.793   0.416  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.139   0.382  -1.557  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.405   1.793  -1.935  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.934   1.883  -0.160  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.006  -0.623  -1.942  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.496  -0.566  -0.156  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.533   2.190  -2.408  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.215   0.660  -3.367  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.878   1.345  -3.214  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.329  -0.544   0.166  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.601   1.022  -1.937  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.062  -0.500   0.595  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.017   1.111   0.216  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.646   1.101  -1.560  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.144  -1.209  -1.758  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.377  -1.456  -0.033  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.093   0.250  -2.032  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.947  -0.292  -0.699  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.774  -1.286   1.338  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.603  -3.588   1.224  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.485  -3.069  -0.553  1.00  0.00           H  
HETATM   52  H26 UNL     1      -8.380  -2.384   3.155  1.00  0.00           H  
HETATM   53  H27 UNL     1     -10.297  -1.791   1.686  1.00  0.00           H  
HETATM   54  H28 UNL     1      -9.174  -0.920   0.518  1.00  0.00           H  
HETATM   55  H29 UNL     1      -9.607  -0.263   3.527  1.00  0.00           H  
HETATM   56  H30 UNL     1      -7.713   1.081   1.423  1.00  0.00           H  
HETATM   57  H31 UNL     1      -9.305   1.660   1.939  1.00  0.00           H  
HETATM   58  H32 UNL     1      -8.029   1.579   3.181  1.00  0.00           H  
HETATM   59  H33 UNL     1       7.480   2.554  -2.680  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.516   3.560  -1.662  1.00  0.00           H  
HETATM   61  H35 UNL     1       9.050   1.920  -2.098  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   30   31
CONECT    4    5   25   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   24   49
CONECT   17   18   50   51
CONECT   18   19
CONECT   19   20   24   24
CONECT   20   21   22   52
CONECT   21   22   53   54
CONECT   22   23   55
CONECT   23   56   57   58
CONECT   25   26
CONECT   26   59   60   61
END

HMDB0303393
     RDKit          3D
Curvacin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    9.4520   -0.1173    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -0.2583    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.1377    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.9290   -0.6524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3579    1.2760   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.0176   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3806   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    1.1913   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.0412   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    0.4279   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.0928   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    0.4783   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.7235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.3368   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.6352   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -1.4245    0.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9020   -2.8903    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.9392    0.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9112   -1.6786    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736   -1.5404    2.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3778   -1.1913    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134   -0.2993    2.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4063    1.0550    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -1.0897    1.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    2.1525   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    2.4816   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -0.4946    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    0.3282   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -0.7744    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    0.6324    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.7928    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    0.3823   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.7925   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.8832   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.6228   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.5656   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.1904   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.6600   -3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.3448   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.5435    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0217   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.5000    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.1110    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.1009   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.2088   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.4559   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.2498   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.2920   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.2861    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -3.5882    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -3.0691   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3800   -2.3838    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -1.7911    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1735   -0.9201    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072   -0.2633    3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    1.0805    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    1.6599    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    1.5785    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.5541   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    3.5598   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505    1.9203   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  1  0
 24 16  1  0
 22 20  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Curacin C	MeSH
Curacin b	MeSH

Chemical Formula

C₂₃H₃₅NOS

Average Molecular Weight

373.6

Monoisotopic Molecular Weight

373.243935925

IUPAC Name

(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

Traditional Name

(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C([H])=C(\[H])[C@]1([H])CSC(=N1)[C@]1([H])C[C@]1([H])C)=C(\[H])/C(/[H])=C(\C)CC[C@]([H])(CC=C)OC

InChI Identifier

InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1

InChI Key

LUEYTMPPCOCKBX-KWYHTCOPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' = organyl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Imidothioesters

Sub Class

Imidothiolactones

Direct Parent

Imidothiolactones

Alternative Parents

Substituents

Imidothiolactone
Meta-thiazoline
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thiazoles (CHEBI:3961 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303393)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.88	ALOGPS
logP	6.09	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	45.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	202.027	32859911
AllCCS	[M+H-H2O]+	199.609	32859911
AllCCS	[M+Na]+	204.894	32859911
AllCCS	[M+NH4]+	204.256	32859911
AllCCS	[M-H]-	198.527	32859911
AllCCS	[M+Na-2H]-	199.954	32859911
AllCCS	[M+HCOO]-	201.682	32859911
DeepCCS	[M+H]+	207.08	30932474
DeepCCS	[M-H]-	205.185	30932474
DeepCCS	[M-2H]-	238.821	30932474
DeepCCS	[M+Na]+	212.721	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 10V, Positive-QTOF	splash10-006t-4249000000-f61f36a7de5dea112725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 20V, Positive-QTOF	splash10-0089-2779000000-a2191905078bfee421f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 40V, Positive-QTOF	splash10-00ke-9620000000-d30b24ae2d1171a7267e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 10V, Negative-QTOF	splash10-0229-7619000000-8a69a27fa087dfac9598	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 20V, Negative-QTOF	splash10-001i-4009000000-0450e7889df8b552063e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 40V, Negative-QTOF	splash10-0a5a-9000000000-d186c4cfdd907f58f9ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 10V, Positive-QTOF	splash10-0r03-2095000000-f1b9db835985613f5199	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 20V, Positive-QTOF	splash10-0kmi-3193000000-fba55bebb8936010af54	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 40V, Positive-QTOF	splash10-0159-8930000000-f8e0172925b0a8d3b4c7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 10V, Negative-QTOF	splash10-00di-0019000000-81485029a44ee195b69c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 20V, Negative-QTOF	splash10-00di-3139000000-d8f6945e7ec887726f0e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curvacin A 40V, Negative-QTOF	splash10-001r-4091000000-3fa9d2b624323e221c6f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281967

PDB ID

Not Available

ChEBI ID

3961

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Curvacin A (HMDB0303393)

MOL for HMDB0303393 (Curvacin A)

3D MOL for HMDB0303393 (Curvacin A)

3D SDF for HMDB0303393 (Curvacin A)

3D-SDF for HMDB0303393 (Curvacin A)

PDB for HMDB0303393 (Curvacin A)

3D PDB for HMDB0303393 (Curvacin A)

SMILES for HMDB0303393 (Curvacin A)

INCHI for HMDB0303393 (Curvacin A)

Structure for HMDB0303393 (Curvacin A)

3D Structure for HMDB0303393 (Curvacin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra