NP-MRD: Showing NP-Card for n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid (NP0243881)

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Record Information

Version

2.0

Created at

2022-09-07 04:31:49 UTC

Updated at

2022-09-07 04:31:49 UTC

NP-MRD ID

NP0243881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid

Description

N-[(2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-[(2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   12.7349    3.2914   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993    2.7509   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160    1.4275   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3468    0.3696   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949   -0.9413   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0167   -0.8627    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396   -0.4363    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810   -1.1965    1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -1.3604    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -2.1105    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491   -1.4683    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -0.1033    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    0.1216    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.4677   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -1.9453   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -2.4445   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -1.9057    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.4373    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -1.8802    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.3986    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    0.2982    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.1278    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.4222    1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5606    0.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    1.8943    0.4102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0186    1.9962   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.1632   -1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    2.2693   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0929    2.1937    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.1348   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2421   -2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    0.1697   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.1753   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856   -1.4965   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2170   -1.4989   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9308   -0.3304   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    0.9011   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5117    0.9798   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9095    0.6194    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940   -0.7964    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7531   -0.9903    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6460   -0.2402   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0971   -0.3833   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6020    0.1191    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5393    1.5892    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1874    2.2272    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1528    1.8594    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995    2.7087   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9094    4.3296   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8907    3.3751   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    3.4818   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    2.6329   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6889    1.5339    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3027    1.0752   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3643    0.7157   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2790    0.2050   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   -1.7976   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8751   -1.0474   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9425   -0.2329    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3437   -1.8910    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3927   -0.4214    2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901    0.6662    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -2.1947    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1205   -0.6961    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467   -0.4022    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4011   -2.0262   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966   -3.0894    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -2.4230    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -2.1260    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070   -1.2983    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822    0.5179    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    0.3730    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498   -0.0810   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.2672    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.1190   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.0171    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -2.4607    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.3395   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -3.5508   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -2.1470   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -2.1179    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.7988    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -2.0110   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -3.5392    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -2.3570    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -2.1508    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.0605    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -0.1348   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.0150    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.4205    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.9478    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    2.6176    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    3.0435   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    1.9134   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.2349   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    3.2442   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    2.3067    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.1674   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    2.2577   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    0.5571   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.0772   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.4993   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -1.8833   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -0.9040   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591   -2.5574   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521   -2.3553   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -1.8651   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291   -0.0185   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9648   -0.6868   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    1.7494   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034    1.3001   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711    2.0379    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8408    0.3610    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0705    0.9976    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6325    1.2959   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7371   -1.3720    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0872   -1.2999   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8194   -0.7398    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9637   -2.0887    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5170   -0.7521   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4371    0.8022   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4617   -1.4360   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6433    0.1860   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2229   -0.4586    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7160   -0.1311    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1560    2.1656    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3538    1.5415    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.6398    2.8506    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8487    1.0228    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
N-[(2S,3R)-1,3-Dihydroxy-19-methylicos-4-en-2-yl]docosanimidate	Generator

Chemical Formula

C₄₃H₈₅NO₃

Average Mass

664.1570 Da

Monoisotopic Mass

663.65295 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t41-,42+/m0/s1

InChI Key

GYZKYMROPRXLNV-KTSAFCHVSA-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 ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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

Not Available

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

27024504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163026621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid (NP0243881)

MOL for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

3D MOL for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

3D SDF for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

3D-SDF for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

PDB for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

3D PDB for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

SMILES for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

INCHI for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

Structure for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)

3D Structure for NP0243881 (n-[(2s,3r,4e)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanimidic acid)