NP-MRD: Showing NP-Card for SB-253514 (NP0003425)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:41:05 UTC

Updated at

2021-07-15 16:46:24 UTC

NP-MRD ID

NP0003425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SB-253514

Provided By

NPAtlas

Description

(3R)-N-{2-[(1E,7aS)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanimidic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. SB-253514 is found in Pseudomonas, Pseudomonas fluorescens and Pseudomonas fluorescens DSM 11579. SB-253514 was first documented in 2000 (PMID: 10994808). Based on a literature review very few articles have been published on (3R)-N-{2-[(1E,7aS)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 85 87  0  0  0  0            999 V2000
    8.8886   -0.2350    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    0.2284    3.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8755    1.0171    2.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7547    0.3097    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9041   -0.9338    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.6521   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1174   -0.8142   -1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7423   -0.3435   -1.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8332   -1.5205   -0.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4205   -1.0872   -0.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7992   -0.2234   -1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6300    0.2168   -1.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5187   -0.9635   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8867   -0.5741   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.6645   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5195   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8878   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.1897   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -4.0566   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -4.2158    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.5591    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -5.5413    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -6.5709    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -4.2235    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221   -3.4423    2.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4447   -2.2544    2.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4574   -2.2139    1.5518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7747   -3.3331    0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.1594   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.4638   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2919    3.1338   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    4.3277   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4759    4.0940    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    5.1919   -1.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    6.4642   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    4.5390   -2.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    5.4054   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2068   -2.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    3.4070   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -1.2636    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.4131    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -0.2010    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.5988    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.9298    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    1.9118    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4454    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.0172    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0143    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.7157    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -1.6198    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.9702   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.5708   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0640   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.4394   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.2133   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.3313   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -2.1471   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0525   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4420    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.9397   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7506   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6870   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7258   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.5361   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.5792   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0535   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.0243   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -4.0136    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895   -3.1524    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -1.3036    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -2.3298    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.2633    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -2.1827    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -2.9873   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.5516   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    4.8385   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    4.0604    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    4.9732    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.2211    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    5.2100   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.5275   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    4.3439   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    5.3654   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6179   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    4.2003   -1.7486 H   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 20  1  0  0  0  0
 38 30  1  0  0  0  0
 28 24  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  1  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 16 66  1  0  0  0  0
 19 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  6  0  0  0
 30 75  1  1  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 36 82  1  6  0  0  0
 37 83  1  0  0  0  0
 38 84  1  6  0  0  0
 39 85  1  0  0  0  0
M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    8.8886   -0.2350    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    0.2284    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    1.0171    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547    0.3097    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -0.9338    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.6521   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8142   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3435   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.5205   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.0872   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.2234   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.2168   -1.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5187   -0.9635   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.5741   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.6645   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5195   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8878   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.1897   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -4.0566   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -4.2158    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.5591    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -5.5413    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -6.5709    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -4.2235    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221   -3.4423    2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -2.2544    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.2139    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7747   -3.3331    0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.1594   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.4638   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2919    3.1338   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    4.3277   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4759    4.0940    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    5.1919   -1.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    6.4642   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    4.5390   -2.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    5.4054   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2068   -2.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    3.4070   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -1.2636    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.4131    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -0.2010    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.5988    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.9298    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    1.9118    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4454    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.0172    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0143    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.7157    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -1.6198    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.9702   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.5708   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0640   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.4394   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.2133   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.3313   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -2.1471   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0525   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4420    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.9397   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7506   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6870   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7258   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.5361   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.5792   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0535   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.0243   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -4.0136    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895   -3.1524    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -1.3036    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -2.3298    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.2633    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -2.1827    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -2.9873   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.5516   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    4.8385   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    4.0604    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    4.9732    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.2211    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    5.2100   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.5275   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    4.3439   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    5.3654   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6179   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    4.2003   -1.7486 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  1  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 20  1  0
 38 30  1  0
 28 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 13 65  1  0
 16 66  1  0
 19 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 30 75  1  1
 32 76  1  6
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  6
 37 83  1  0
 38 84  1  6
 39 85  1  0
M  END


  Mrv1652307012117093D          

 85 87  0  0  0  0            999 V2000
    8.8886   -0.2350    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    0.2284    3.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8755    1.0171    2.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7547    0.3097    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9041   -0.9338    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.6521   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1174   -0.8142   -1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7423   -0.3435   -1.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8332   -1.5205   -0.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4205   -1.0872   -0.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7992   -0.2234   -1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6300    0.2168   -1.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5187   -0.9635   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8867   -0.5741   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.6645   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5195   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8878   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.1897   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -4.0566   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -4.2158    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.5591    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -5.5413    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -6.5709    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -4.2235    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221   -3.4423    2.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4447   -2.2544    2.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4574   -2.2139    1.5518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7747   -3.3331    0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.1594   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.4638   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2919    3.1338   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    4.3277   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4759    4.0940    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    5.1919   -1.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    6.4642   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    4.5390   -2.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    5.4054   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2068   -2.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    3.4070   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -1.2636    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.4131    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -0.2010    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.5988    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.9298    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    1.9118    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4454    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.0172    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0143    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.7157    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -1.6198    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.9702   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.5708   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0640   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.4394   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.2133   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.3313   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -2.1471   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0525   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4420    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.9397   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7506   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6870   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7258   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.5361   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.5792   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0535   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.0243   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -4.0136    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895   -3.1524    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -1.3036    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -2.3298    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.2633    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -2.1827    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -2.9873   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.5516   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    4.8385   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    4.0604    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    4.9732    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.2211    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    5.2100   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.5275   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    4.3439   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    5.3654   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6179   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    4.2003   -1.7486 H   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 20  1  0  0  0  0
 38 30  1  0  0  0  0
 28 24  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  1  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 16 66  1  0  0  0  0
 19 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  6  0  0  0
 30 75  1  1  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 36 82  1  6  0  0  0
 37 83  1  0  0  0  0
 38 84  1  6  0  0  0
 39 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]([H])(C([H])([H])C(=O)N([H])C(=O)C(\[H])=C2\OC(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N2O9/c1-3-4-5-6-7-8-9-10-11-13-19(38-27-26(35)25(34)24(33)18(2)37-27)16-22(31)29-23(32)17-21-20-14-12-15-30(20)28(36)39-21/h17-20,24-27,33-35H,3-16H2,1-2H3,(H,29,31,32)/b21-17+/t18-,19+,20-,24-,25+,26+,27-/m0/s1

> <INCHI_KEY>
CTDVHCGPSKGLNP-RQWRZHBRSA-N

> <FORMULA>
C28H46N2O9

> <MOLECULAR_WEIGHT>
554.681

> <EXACT_MASS>
554.320331069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.35542138014961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-{2-[(1E,7aS)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.7944588386666656

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343381087684687

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644704706484553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182568542572

> <JCHEM_POLAR_SURFACE_AREA>
154.85999999999999

> <JCHEM_REFRACTIVITY>
142.2145

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-{2-[(1E,7aS)-3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    8.8886   -0.2350    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    0.2284    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    1.0171    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547    0.3097    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -0.9338    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.6521   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8142   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3435   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.5205   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.0872   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.2234   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.2168   -1.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5187   -0.9635   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.5741   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.6645   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5195   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8878   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.1897   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -4.0566   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -4.2158    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.5591    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -5.5413    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -6.5709    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -4.2235    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221   -3.4423    2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -2.2544    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.2139    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7747   -3.3331    0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.1594   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.4638   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2919    3.1338   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    4.3277   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4759    4.0940    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    5.1919   -1.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    6.4642   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    4.5390   -2.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    5.4054   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2068   -2.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    3.4070   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -1.2636    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.4131    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -0.2010    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.5988    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.9298    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    1.9118    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4454    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.0172    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0143    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.7157    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -1.6198    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.9702   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.5708   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0640   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.4394   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.2133   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.3313   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -2.1471   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0525   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4420    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.9397   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7506   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6870   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7258   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.5361   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.5792   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0535   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.0243   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -4.0136    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895   -3.1524    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -1.3036    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -2.3298    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.2633    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -2.1827    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -2.9873   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.5516   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    4.8385   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    4.0604    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    4.9732    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.2211    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    5.2100   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.5275   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    4.3439   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    5.3654   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6179   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    4.2003   -1.7486 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  1  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 20  1  0
 38 30  1  0
 28 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 13 65  1  0
 16 66  1  0
 19 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 30 75  1  1
 32 76  1  6
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  6
 37 83  1  0
 38 84  1  6
 39 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.889  -0.235   2.911  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.491   0.228   3.190  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   1.017   2.079  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.755   0.310   0.774  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.904  -0.934   0.932  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.763  -1.652  -0.393  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.117  -0.814  -1.439  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.742  -0.344  -1.074  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.833  -1.521  -0.859  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.421  -1.087  -0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.799  -0.223  -1.509  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.630   0.217  -1.133  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.519  -0.964  -0.971  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.887  -0.574  -0.596  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.179   0.665  -0.454  0.00  0.00           O+0
HETATM   16  N   UNK     0      -3.970  -1.520  -0.367  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.813  -2.888  -0.468  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.560  -3.190  -0.853  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.559  -4.057  -0.285  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.765  -4.216   0.156  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.294  -5.559   0.227  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.406  -5.541   1.022  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.115  -6.571   1.288  0.00  0.00           O+0
HETATM   24  N   UNK     0      -7.618  -4.223   1.477  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.322  -3.442   2.453  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.445  -2.254   2.722  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.457  -2.214   1.552  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.775  -3.333   0.627  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.065   1.159  -2.052  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.117   2.464  -1.577  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.292   3.134  -1.882  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.420   4.328  -1.219  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.476   4.094   0.263  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.217   5.192  -1.564  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.681   6.464  -1.892  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.547   4.539  -2.757  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.408   5.405  -3.238  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.009   3.207  -2.352  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.086   3.407  -1.518  0.00  0.00           O+0
HETATM   40  H   UNK     0       9.003  -1.264   3.336  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.633   0.413   3.431  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.160  -0.201   1.844  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.837  -0.599   3.546  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.544   0.930   4.074  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.541   1.912   1.926  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.909   1.445   2.423  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.303   1.017   0.041  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.742   0.014   0.401  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.930  -0.716   1.399  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.453  -1.620   1.609  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.783  -1.970  -0.713  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.194  -2.571  -0.236  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.755   0.064  -1.739  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.080  -1.439  -2.375  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.349   0.213  -1.980  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.739   0.331  -0.192  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.272  -2.147  -0.050  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.719  -2.053  -1.823  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.579  -0.442   0.447  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.825  -1.940  -0.121  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.825  -0.751  -2.480  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.421   0.687  -1.621  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.499   0.726  -0.166  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.617  -1.536  -1.932  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.133  -1.579  -0.132  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.859  -1.054  -0.123  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.995  -5.024  -0.590  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.489  -4.014   3.407  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.290  -3.152   2.051  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.053  -1.304   2.778  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.950  -2.330   3.700  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.750  -1.263   0.994  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.458  -2.183   1.973  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.445  -2.987  -0.227  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.837   2.552  -0.527  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.355   4.838  -1.542  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.448   4.060   0.691  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.003   4.973   0.715  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.075   3.221   0.519  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.550   5.210  -0.676  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.680   6.527  -1.869  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.359   4.344  -3.503  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.372   5.365  -4.234  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.309   2.618  -3.241  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.620   4.200  -1.749  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   29   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   66                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   67                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   20   24   74                                             
CONECT   29   12   30                                                       
CONECT   30   29   31   38   75                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   76                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   36   80                                             
CONECT   35   34   81                                                       
CONECT   36   34   37   38   82                                             
CONECT   37   36   83                                                       
CONECT   38   36   39   30   84                                             
CONECT   39   38   85                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
    8.8886   -0.2350    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    0.2284    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    1.0171    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547    0.3097    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -0.9338    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.6521   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.8142   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3435   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.5205   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.0872   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.2234   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.2168   -1.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5187   -0.9635   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.5741   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    0.6645   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5195   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.8878   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.1897   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -4.0566   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -4.2158    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.5591    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061   -5.5413    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -6.5709    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -4.2235    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221   -3.4423    2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -2.2544    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.2139    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7747   -3.3331    0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.1594   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.4638   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2919    3.1338   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    4.3277   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4759    4.0940    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    5.1919   -1.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6807    6.4642   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    4.5390   -2.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    5.4054   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2068   -2.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    3.4070   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -1.2636    3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.4131    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -0.2010    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.5988    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.9298    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407    1.9118    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4454    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.0172    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0143    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.7157    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -1.6198    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.9702   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.5708   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0640   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.4394   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.2133   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.3313   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -2.1471   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0525   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4420    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.9397   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7506   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.6870   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7258   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.5361   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.5792   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -1.0535   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.0243   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -4.0136    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895   -3.1524    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -1.3036    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -2.3298    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -1.2633    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -2.1827    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -2.9873   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.5516   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    4.8385   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    4.0604    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    4.9732    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.2211    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    5.2100   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    6.5275   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    4.3439   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    5.3654   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6179   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    4.2003   -1.7486 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  1  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 20  1  0
 38 30  1  0
 28 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 13 65  1  0
 16 66  1  0
 19 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 30 75  1  1
 32 76  1  6
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  6
 37 83  1  0
 38 84  1  6
 39 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-N-{2-[(1E,7as)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanimidate	Generator

Chemical Formula

C₂₈H₄₆N₂O₉

Average Mass

554.6810 Da

Monoisotopic Mass

554.32033 Da

IUPAC Name

(3R)-N-{2-[(1E,7aS)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanamide

Traditional Name

(3R)-N-{2-[(1E,7aS)-3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetradecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@H](CC(=O)NC(=O)\C=C1\OC(=O)N2CCC[C@@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C28H46N2O9/c1-3-4-5-6-7-8-9-10-11-13-19(38-27-26(35)25(34)24(33)18(2)37-27)16-22(31)29-23(32)17-21-20-14-12-15-30(20)28(36)39-21/h17-20,24-27,33-35H,3-16H2,1-2H3,(H,29,31,32)/b21-17+/t18-,19+,20-,24-,25+,26+,27-/m0/s1

InChI Key

CTDVHCGPSKGLNP-RQWRZHBRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	10994808
Pseudomonas fluorescens	LOTUS Database	35616633
Pseudomonas fluorescens DSM 11579	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxazolidinone
Oxane
Monosaccharide
Carbamic acid ester
Pyrrolidine
Oxazolidine
Enol ester
N-acylimine
Secondary alcohol
Carbonic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.32	ALOGPS
logP	2.79	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	142.21 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019062

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129821380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Busby DJ, Copley RC, Hueso JA, Readshaw SA, Rivera A: SB-253514 and analogues: novel inhibitors of lipoprotein associated phospholipase A2 produced by Pseudomonas fluorescens DSM 11579. II. Physico-chemical properties and structure elucidation. J Antibiot (Tokyo). 2000 Jul;53(7):670-6. [PubMed:10994808 ]

Showing NP-Card for SB-253514 (NP0003425)

MOL for NP0003425 (SB-253514)

3D MOL for NP0003425 (SB-253514)

3D SDF for NP0003425 (SB-253514)

3D-SDF for NP0003425 (SB-253514)

PDB for NP0003425 (SB-253514)

3D PDB for NP0003425 (SB-253514)

SMILES for NP0003425 (SB-253514)

INCHI for NP0003425 (SB-253514)

Structure for NP0003425 (SB-253514)

3D Structure for NP0003425 (SB-253514)