NP-MRD: Showing NP-Card for (2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid (NP0267200)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 11:54:05 UTC

Updated at

2022-09-08 11:54:05 UTC

NP-MRD ID

NP0267200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid

Description

[(2R,3S)-3-amino-4-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyloctadec-12-enoyl]amino]-3-methylbutanoyl]-[(2S)-1-oxo-3-sulfooxypropan-2-yl]amino]-4-oxobutan-2-yl] acetate, also known as stevastelin a, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on [(2R,3S)-3-amino-4-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyloctadec-12-enoyl]amino]-3-methylbutanoyl]-[(2S)-1-oxo-3-sulfooxypropan-2-yl]amino]-4-oxobutan-2-yl] acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213542D          

 50 49  0  0  1  0            999 V2000
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9526   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    1.6204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 28  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

111110  0  0  0  0  0  0  0  0999 V2000
   11.4172    3.3944   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358    1.9183   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.1050   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657   -0.3397   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060   -1.2619   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117   -1.1307   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.2147   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794   -2.1165   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297   -0.7780    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.6851    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.9059   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.7830    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.7795    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6187    1.7117 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9767   -0.3086    2.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -1.9107    0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4023   -3.3763    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -1.8768    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8358   -2.7837    1.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.6159    0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8975    0.1991    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.1614   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.1244   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.8341   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    1.0299    0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5658    1.0718   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    1.5607   -2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    0.6781   -0.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    0.0462    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.2321    1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.3670    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8820    0.1238   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640   -1.8849    0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9040   -2.3943    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230   -2.1004    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166   -2.8799    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4987   -3.0011    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0402   -3.4562   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    0.9808   -2.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0704    0.4301   -3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102    0.6371   -4.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8261    2.5016   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115    3.0449   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485    4.6970   -1.1832 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9814    5.0904   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    5.2448    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    5.3419   -2.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.4307    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.5167   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    2.7052    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324    3.5420   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5308    4.0577   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0421    3.4935   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1524    1.8483   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861    1.7451   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    1.3330   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952    1.5432   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1290   -0.6704   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -0.5104   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260   -1.1348    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074   -2.3382   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621   -0.2537    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -3.1117   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -2.3130   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -2.9320    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905    0.0082   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235   -0.5714    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -1.4519    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.3435    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.2319   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.9489   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.2650    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.9360   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -1.5168    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.8042    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.3575    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.3067    3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.3288   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -3.8048   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -3.9832    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.4068   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -2.3345   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.6937    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.9990    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.0915    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -0.4993    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.5587    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    0.7302   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    0.3251    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0821    0.0203    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7209   -0.4813   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    1.0925   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -2.4164   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -2.5337    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.3895    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -1.7293    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6240   -2.0816    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3581   -3.1021    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4640   -3.8766    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    0.6421   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -0.1626   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    2.7459   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    2.9590   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487    6.2296   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    2.5071    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    4.4203    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    3.7825   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    3.2777   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    2.2217    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    3.8151    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    2.5474    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 48  1  0
 48 49  1  0
 48 50  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 39  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 47  1  0
 44 45  2  0
 44 46  2  0
 39 40  1  0
 40 41  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  1
 15 77  1  0
 16 78  1  6
 17 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  6
 19 83  1  0
 20 84  1  1
 21 85  1  0
 21 86  1  0
 21 87  1  0
 23 88  1  0
 25 89  1  1
 48105  1  0
 49106  1  0
 49107  1  0
 49108  1  0
 50109  1  0
 50110  1  0
 50111  1  0
 39100  1  1
 42102  1  0
 42103  1  0
 47104  1  0
 40101  1  0
 31 90  1  1
 32 91  1  0
 32 92  1  0
 33 93  1  6
 34 94  1  0
 34 95  1  0
 34 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
M  END


  Mrv1652309082213542D          

 50 49  0  0  1  0            999 V2000
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9526   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    1.6204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 28  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CCCCCC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)N([C@@H](COS(O)(=O)=O)C=O)C(=O)[C@@H](N)[C@@H](C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-28(40)23(4)31(41)24(5)32(42)36-30(22(2)3)34(44)37(27(20-38)21-48-50(45,46)47)33(43)29(35)25(6)49-26(7)39/h12-13,20,22-25,27-31,40-41H,8-11,14-19,21,35H2,1-7H3,(H,36,42)(H,45,46,47)/b13-12+/t23-,24-,25-,27-,28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
ZYBIPFWMMJVRNL-KYKYUHFBSA-N

> <FORMULA>
C34H61N3O12S

> <MOLECULAR_WEIGHT>
735.93

> <EXACT_MASS>
735.39759559

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36202581562466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,12E)-N-[(1S)-1-{[(2S,3R)-3-(acetyloxy)-2-aminobutanoyl][(2S)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid

> <JCHEM_LOGP>
3.0160821853547413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.884451130397577

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7454326865102017

> <JCHEM_PKA_STRONGEST_BASIC>
5.749341512678931

> <JCHEM_POLAR_SURFACE_AREA>
243.41999999999996

> <JCHEM_REFRACTIVITY>
186.79020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,12E)-N-[(1S)-1-{[(2S,3R)-3-(acetyloxy)-2-aminobutanoyl][(2S)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.429   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.096   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.242   3.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.576   3.025   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      21.243   3.025   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.243   1.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.577   0.715   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.577  -0.825   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      23.910   1.485   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      25.244   0.715   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.244  -0.825   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      26.578   1.485   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      26.578   3.025   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      27.912   0.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.912  -0.825   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      29.245   1.485   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      30.579   0.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.579  -0.825   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      31.913   1.485   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.910   3.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.577   3.795   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.577   5.335   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.244   3.795   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      26.578   6.105   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      27.348   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.808   7.438   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.912   6.875   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      19.909   0.715   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.909  -0.825   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.576   1.485   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   28   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   25   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S)-3-Amino-4-[[(2S)-2-[[(e,2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyloctadec-12-enoyl]amino]-3-methylbutanoyl]-[(2S)-1-oxo-3-sulfooxypropan-2-yl]amino]-4-oxobutan-2-yl] acetic acid	Generator
[(2R,3S)-3-Amino-4-[[(2S)-2-[[(e,2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyloctadec-12-enoyl]amino]-3-methylbutanoyl]-[(2S)-1-oxo-3-sulphooxypropan-2-yl]amino]-4-oxobutan-2-yl] acetate	Generator
[(2R,3S)-3-Amino-4-[[(2S)-2-[[(e,2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyloctadec-12-enoyl]amino]-3-methylbutanoyl]-[(2S)-1-oxo-3-sulphooxypropan-2-yl]amino]-4-oxobutan-2-yl] acetic acid	Generator
Stevastelin a	MeSH

Chemical Formula

C₃₄H₆₁N₃O₁₂S

Average Mass

735.9300 Da

Monoisotopic Mass

735.39760 Da

IUPAC Name

(2R,3R,4R,5R,12E)-N-[(1S)-1-{[(2S,3R)-3-(acetyloxy)-2-aminobutanoyl][(2S)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid

Traditional Name

(2R,3R,4R,5R,12E)-N-[(1S)-1-{[(2S,3R)-3-(acetyloxy)-2-aminobutanoyl][(2S)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\CCCCCC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)N([C@@H](COS(O)(=O)=O)C=O)C(=O)[C@@H](N)[C@@H](C)OC(C)=O

InChI Identifier

InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-28(40)23(4)31(41)24(5)32(42)36-30(22(2)3)34(44)37(27(20-38)21-48-50(45,46)47)33(43)29(35)25(6)49-26(7)39/h12-13,20,22-25,27-31,40-41H,8-11,14-19,21,35H2,1-7H3,(H,36,42)(H,45,46,47)/b13-12+/t23-,24-,25-,27-,28-,29+,30+,31-/m1/s1

InChI Key

ZYBIPFWMMJVRNL-KYKYUHFBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid imide, n-substituted
N-acyl-amine
Fatty amide
Organic sulfuric acid or derivatives
Dicarboximide
Carboxylic acid imide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.02	ChemAxon
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.42 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	186.79 m³·mol⁻¹	ChemAxon
Polarizability	79.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4952547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid (NP0267200)

MOL for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

3D MOL for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

3D SDF for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

3D-SDF for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

PDB for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

3D PDB for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

SMILES for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

INCHI for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

Structure for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)

3D Structure for NP0267200 ((2r,3r,4r,5r,12e)-n-[(1s)-1-{[(2s,3r)-3-(acetyloxy)-2-aminobutanoyl][(2s)-1-oxo-3-(sulfooxy)propan-2-yl]carbamoyl}-2-methylpropyl]-3,5-dihydroxy-2,4-dimethyloctadec-12-enimidic acid)