NP-MRD: Showing NP-Card for 2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid (NP0261929)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 04:31:06 UTC

Updated at

2022-09-08 04:31:07 UTC

NP-MRD ID

NP0261929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid

Description

2-Hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review very few articles have been published on 2-hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206312D          

 39 38  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    3.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  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  2  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

 87 86  0  0  0  0  0  0  0  0999 V2000
    8.4165    3.4579   -1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6588    2.8150   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    1.3339   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    0.6425   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465    0.9095    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.2055    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -1.2864    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802   -2.0376    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -1.8205    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.2925    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -2.1734   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.9410    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -3.3486    1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -3.2287   -0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -2.8262   -1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -3.9414    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -2.9345    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -2.0694   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -1.1563    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.2907    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    0.4944    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.0212   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -0.6840   -1.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3084   -2.0998   -1.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.3608   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    1.0391   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    2.0444   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    1.4158    0.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.6563    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    0.8310    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7192    2.2238    2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5006    3.1877    1.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    3.8133    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5070    3.4746    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8329    2.7769    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2857    4.3469   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.4096   -3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.3508   -4.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    0.8537   -3.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    3.3752   -3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    4.5205   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807    3.0285   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383    3.2355   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    3.0945   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955    0.9537   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584    1.1314   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031    1.0304   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -0.4489   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    0.6023    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.0216    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    0.5980    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    0.4605    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206   -1.6618    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -1.6319    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.8940    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.1319    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -0.7080    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.1800    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -3.3549    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -1.7188   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -1.0831   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -2.4871   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -3.5666   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -4.6590   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -4.5539    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -3.3565    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -2.2799    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.5917   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.6430   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.9012    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.0993   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.2168   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462   -2.5037   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -0.8137    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391   -0.9090   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571    2.5606   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349   -0.4490    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    0.9530    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468    0.1295    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9385    0.5504    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1557    2.5316    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7930    2.2143    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4125    4.6404    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2445    2.7994    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5277    3.3412   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7451    1.7333    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.0881   -4.6489 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  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 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  2  0
 23 37  1  0
 37 39  1  0
 37 38  2  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
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
M  END


  Mrv1652309082206312D          

 39 38  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    3.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  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  2  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H48N4O9/c1-3-4-5-6-7-8-9-10-11-14-24(34)30(39)18-13-16-28-23(33)20-26(37,25(35)36)19-22(32)27-15-12-17-29(38)21(2)31/h37-39H,3-20H2,1-2H3,(H,27,32)(H,28,33)(H,35,36)

> <INCHI_KEY>
PBPRFAHEEMSBKU-UHFFFAOYSA-N

> <FORMULA>
C26H48N4O9

> <MOLECULAR_WEIGHT>
560.689

> <EXACT_MASS>
560.342129142

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95231804900382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

> <JCHEM_LOGP>
-0.7597652253713427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6502875161130777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.996761236392166

> <JCHEM_PKA_STRONGEST_BASIC>
6.365514083282771

> <JCHEM_POLAR_SURFACE_AREA>
203.78999999999996

> <JCHEM_REFRACTIVITY>
144.18820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic 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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      30.840  10.106   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      30.840  11.646   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      36.175  10.106   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      37.509   7.796   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      39.406   8.002   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.510   8.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.510   7.026   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.176   6.256   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      42.844   6.256   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      44.177   7.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.177   8.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      45.511  10.876   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      44.177  11.646   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      46.845  11.646   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.845  13.186   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      48.178  10.876   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      40.946  10.669   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      42.486  10.669   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      40.176  12.003   0.000  0.00  0.00           O+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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   37                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoate	Generator

Chemical Formula

C₂₆H₄₈N₄O₉

Average Mass

560.6890 Da

Monoisotopic Mass

560.34213 Da

IUPAC Name

2-hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

Traditional Name

2-hydroxy-3-{[3-(N-hydroxydodecanamido)propyl]-C-hydroxycarbonimidoyl}-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C26H48N4O9/c1-3-4-5-6-7-8-9-10-11-14-24(34)30(39)18-13-16-28-23(33)20-26(37,25(35)36)19-22(32)27-15-12-17-29(38)21(2)31/h37-39H,3-20H2,1-2H3,(H,27,32)(H,28,33)(H,35,36)

InChI Key

PBPRFAHEEMSBKU-UHFFFAOYSA-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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Acetohydroxamic acid
Acetamide
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Hydroxamic acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	-0.76	ChemAxon
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.79 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	144.19 m³·mol⁻¹	ChemAxon
Polarizability	62.95 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

10481004

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid (NP0261929)

MOL for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D MOL for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D SDF for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D-SDF for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

PDB for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D PDB for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

SMILES for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

INCHI for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

Structure for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D Structure for NP0261929 (2-hydroxy-3-{[3-(n-hydroxydodecanamido)propyl]-c-hydroxycarbonimidoyl}-2-({[3-(n-hydroxyacetamido)propyl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)