NP-MRD: Showing NP-Card for 6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0239940)

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Record Information

Version

2.0

Created at

2022-09-06 23:37:39 UTC

Updated at

2022-09-06 23:37:39 UTC

NP-MRD ID

NP0239940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-(Aminomethyl)-2-{[(4E)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pyranoid amino acids and derivatives. Pyranoid amino acids and derivatives are compounds containing a (hydro)pyran ring bearing unprotected amino and carboxylic acid functionalities. 6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Arcicella aquatica. Based on a literature review very few articles have been published on 6-(aminomethyl)-2-{[(4E)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201372D          

 53 53  0  0  0  0            999 V2000
    7.9786   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8365   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2655   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6944   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4089   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1233   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8378   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2668   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9812   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6957   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4102   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4102   -8.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1246   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1246  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8391  -11.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8391  -11.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0266  -11.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4963  -12.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445  -10.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6516  -11.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -12.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9943  -12.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5246  -12.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8997  -13.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4300  -13.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0872  -13.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8051  -14.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5569  -12.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445  -12.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8391   -9.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5536   -9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5536  -10.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2681   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9825   -9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2681   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9825   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9825   -7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6970   -6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6970   -6.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4115   -5.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4115   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1259   -4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1259   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8404   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8404   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5549   -3.6123    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
  2  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
 15 16  1  0  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 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
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 20  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 51 53  1  0  0  0  0
M  END

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
  -11.8146    5.7183    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1434    4.3515    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4369   -0.0850    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9057    0.9616    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.7922    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.6486   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -1.3137    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.8227    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.8898   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.4298   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -1.4545   -2.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4494   -2.1309   -2.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1849   -3.5363   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -3.5706   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7714   -5.4508   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -6.6513   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -4.6252   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3338   -0.2883   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -2.7191   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0002   -1.9160   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300   -0.0621   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6943    6.3222    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36103  1  0
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 39104  1  0
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 53131  1  0
M  END


  Mrv1652309072201372D          

 53 53  0  0  0  0            999 V2000
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   20.8391  -11.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8391  -11.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0266  -11.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4963  -12.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6516  -11.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -12.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9943  -12.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8997  -13.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4300  -13.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4115   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1259   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8404   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8404   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5549   -3.6123    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
  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 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
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 20  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC\C=C\C(O)C(COC1(OC(CN)C(O)C(O)C1O)C(O)=O)N=C(O)C(O)CCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H78N2O10/c1-30(2)24-20-16-12-9-7-5-6-8-10-14-18-22-26-33(44)32(29-52-41(40(50)51)38(48)37(47)36(46)35(28-42)53-41)43-39(49)34(45)27-23-19-15-11-13-17-21-25-31(3)4/h22,26,30-38,44-48H,5-21,23-25,27-29,42H2,1-4H3,(H,43,49)(H,50,51)/b26-22+

> <INCHI_KEY>
PGINFKGCXKZCMJ-XTCLZLMSSA-N

> <FORMULA>
C41H78N2O10

> <MOLECULAR_WEIGHT>
759.079

> <EXACT_MASS>
758.56564672

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.5796053526246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(aminomethyl)-2-{[(4E)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
6.104604722443651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.939559305395338

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7376923550179306

> <JCHEM_PKA_STRONGEST_BASIC>
8.796323021896741

> <JCHEM_POLAR_SURFACE_AREA>
215.51999999999995

> <JCHEM_REFRACTIVITY>
208.0980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(aminomethyl)-2-{[(4E)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.893 -17.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.227 -18.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.227 -19.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.561 -17.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.894 -18.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.228 -17.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.562 -18.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.896 -17.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.229 -18.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.563 -17.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.897 -18.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.230 -17.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.564 -18.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.898 -17.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.231 -18.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.565 -17.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.899 -18.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.232 -17.523   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.232 -15.983   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      37.566 -18.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.566 -19.833   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.900 -20.603   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      38.900 -22.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.383 -21.875   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      36.393 -23.055   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.856 -20.428   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      40.416 -21.875   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      41.406 -23.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.923 -22.788   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      43.913 -23.967   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      40.879 -24.502   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      41.869 -25.682   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.363 -24.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      38.836 -26.217   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      38.373 -23.590   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      36.856 -23.857   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      38.900 -17.523   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      40.233 -18.293   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      40.233 -19.833   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      41.567 -17.523   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      42.901 -18.293   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      41.567 -15.983   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.901 -15.213   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.901 -13.673   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.234 -12.903   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.234 -11.363   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.568 -10.593   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.568  -9.053   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.902  -8.283   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.902  -6.743   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      48.235  -5.973   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.235  -4.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.569  -6.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27   35                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   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   23   36                                                  
CONECT   36   35                                                            
CONECT   37   20   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Value	Source
6-(Aminomethyl)-2-{[(4E)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₇₈N₂O₁₀

Average Mass

759.0790 Da

Monoisotopic Mass

758.56565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC\C=C\C(O)C(COC1(OC(CN)C(O)C(O)C1O)C(O)=O)N=C(O)C(O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C41H78N2O10/c1-30(2)24-20-16-12-9-7-5-6-8-10-14-18-22-26-33(44)32(29-52-41(40(50)51)38(48)37(47)36(46)35(28-42)53-41)43-39(49)34(45)27-23-19-15-11-13-17-21-25-31(3)4/h22,26,30-38,44-48H,5-21,23-25,27-29,42H2,1-4H3,(H,43,49)(H,50,51)/b26-22+

InChI Key

PGINFKGCXKZCMJ-XTCLZLMSSA-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
Arcicella aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoid amino acids and derivatives. Pyranoid amino acids and derivatives are compounds containing a (hydro)pyran ring bearing unprotected amino and carboxylic acid functionalities.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pyranoid amino acids and derivatives

Alternative Parents

Substituents

Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Pyranoid amino acid
Glucuronic acid or derivatives
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Ketal
Amino saccharide
Fatty amide
Fatty acyl
Hydroxy acid
Monosaccharide
N-acyl-amine
Oxane
Pyran
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Amine
Organic nitrogen compound
Alcohol
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

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

78443685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0239940)

MOL for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0239940 (6-(aminomethyl)-2-{[(4e)-2-[(1,2-dihydroxy-12-methyltridecylidene)amino]-3-hydroxy-18-methylnonadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)