NP-MRD: Showing NP-Card for 2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid (NP0202496)

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Record Information

Version

2.0

Created at

2022-09-04 21:43:13 UTC

Updated at

2022-09-04 21:43:13 UTC

NP-MRD ID

NP0202496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid

Description

2-Hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic 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. 2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid is found in Penicillium chrysogenum. Based on a literature review very few articles have been published on 2-hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223432D          

 53 53  0  0  0  0            999 V2000
   -8.5563    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863    5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    5.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    4.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    5.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    6.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    6.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    6.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    7.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    7.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    7.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    7.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    7.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    8.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    8.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    9.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    9.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    9.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    8.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    7.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    6.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    8.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    9.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   10.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841   10.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124   11.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823   11.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   11.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355   10.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2054   11.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471   10.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   11.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
   15.3991    0.5076   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0910    0.0902   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9132    0.4728   -3.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063    0.1235   -2.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649    0.8153   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221    0.8363   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128    1.4449    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943    0.9644    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -0.4348    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982   -1.5175    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -1.8100    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -0.9675    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -0.2669   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    0.4772   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.1975   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.1102   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.8907   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.3067   -0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4793    1.4182    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.0236    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.4298    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.2020   -0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -0.1188    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8884    1.0794    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.3127    1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.4900    2.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5043    1.0967    4.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.2593    5.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3184   -0.2601    5.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.1254    6.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.9327    4.9790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0151   -1.3768    6.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.6979    4.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9061   -1.7700    3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    0.5517    3.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4188    0.7069    2.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.1196   -1.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1115   -0.6119   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -1.5156   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303   -1.1361    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863    0.1577    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2327    0.2768    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0149   -0.9948    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8402    1.5862   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6149    2.0159   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9438    2.0825   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4046    0.9718   -3.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1793   -0.0400   -3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1127   -1.0111   -3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3701   -0.6643   -2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2972    0.1998   -3.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0956    2.5715    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    1.6915    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3942   -0.5558    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0521   -0.6352    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3257    0.8961    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042223432D          

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M  END
> <DATABASE_ID>
NP0202496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC=CC(O)C(O)=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=C(C)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)

> <INCHI_KEY>
SSNZBMSHTYMPDC-UHFFFAOYSA-N

> <FORMULA>
C43H79NO9

> <MOLECULAR_WEIGHT>
754.103

> <EXACT_MASS>
753.575483128

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.29997057066444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid

> <JCHEM_LOGP>
9.60762045266667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19989163817087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.70226240386384

> <JCHEM_PKA_STRONGEST_BASIC>
1.5585268417348062

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
215.76610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.972   9.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.534  10.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.900   9.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.702   8.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.265   9.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.067   8.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.630   8.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.432   7.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.995   8.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.797   7.580   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.360   8.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.120   9.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.317  10.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.514   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.952   9.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.149   8.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.587   9.378   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.784   8.410   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.826  10.900   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.628  11.868   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.263  11.453   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.503  12.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.305  13.942   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.868  13.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.670  14.357   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.233  13.804   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.035  14.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.402  14.219   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.600  15.187   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.275  16.293   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.077  17.261   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.712  16.846   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.952  18.368   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.910  15.878   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.347  16.431   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.940  13.527   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.138  12.559   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.180  15.048   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.617  15.602   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.856  17.123   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.294  17.676   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.533  19.197   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.970  19.751   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.168  18.782   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.210  21.272   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.647  21.825   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.845  20.857   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.282  21.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.480  20.442   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.917  20.995   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.115  20.027   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.552  20.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidate	Generator

Chemical Formula

C₄₃H₇₉NO₉

Average Mass

754.1030 Da

Monoisotopic Mass

753.57548 Da

IUPAC Name

2-hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid

Traditional Name

2-hydroxy-N-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC=CC(O)C(O)=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=C(C)CCCCCCCC

InChI Identifier

InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)

InChI Key

SSNZBMSHTYMPDC-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

Species Name	Source	Reference
Penicillium chrysogenum	LOTUS Database	35616633

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
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.61	ChemAxon
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	215.77 m³·mol⁻¹	ChemAxon
Polarizability	92.3 Å³	ChemAxon
Number of Rings	1	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

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

76021171

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-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid (NP0202496)

MOL for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

3D MOL for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

3D SDF for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

3D-SDF for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

PDB for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

3D PDB for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

SMILES for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

INCHI for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

Structure for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)

3D Structure for NP0202496 (2-hydroxy-n-(3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl)nonadec-3-enimidic acid)