NP-MRD: Showing NP-Card for 21,22-Dihydroxyonnamide A2 (NP0081926)

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Record Information

Version

2.0

Created at

2022-04-29 02:59:27 UTC

Updated at

2022-04-29 02:59:28 UTC

NP-MRD ID

NP0081926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,22-Dihydroxyonnamide A2

Description

(2S)-2-{[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-1,6,7,11-tetrahydroxydodeca-2,4-dien-1-ylidene]amino}-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 21,22-Dihydroxyonnamide A2 is found in Theonella swinhoei. Based on a literature review very few articles have been published on (2S)-2-{[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-1,6,7,11-tetrahydroxydodeca-2,4-dien-1-ylidene]amino}-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204592D          

 58 60  0  0  1  0            999 V2000
   -4.5069    0.7674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1196    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452    0.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.0678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4570   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 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  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 33 52  1  6  0  0  0
 32 53  1  1  0  0  0
 28 54  1  1  0  0  0
  9 55  1  6  0  0  0
  5 56  1  1  0  0  0
 56 57  1  0  0  0  0
  1 58  1  6  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
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   14.5361   -2.7416   -1.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6099   -0.4892   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215   -1.4224   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -1.0065   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729   -1.7518    0.8771 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9278   -1.4660    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6279   -2.1986    2.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5727   -1.3495    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.1806    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.9633    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3686   -0.4533    0.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1525    0.3765   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1165   -2.4000    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9314   -3.9652    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8829   -2.0081   -0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6294   -3.0814   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4831   -0.9592   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    3.0371   -2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9072    0.0973   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204592D          

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  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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  5 56  1  1  0  0  0
 56 57  1  0  0  0  0
  1 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC[C@H](O)[C@H](O)\C=C\C=C\C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H65N5O14/c1-21-19-39(54-7,58-23(3)22(21)2)32(49)34(50)44-35-31-30(55-20-56-35)33(53-6)38(4,5)28(57-31)18-24(45)12-10-15-27(47)26(46)14-8-9-16-29(48)43-25(36(51)52)13-11-17-42-37(40)41/h8-9,14,16,22-28,30-33,35,45-47,49H,1,10-13,15,17-20H2,2-7H3,(H,43,48)(H,44,50)(H,51,52)(H4,40,41,42)/b14-8+,16-9+/t22-,23-,24-,25+,26-,27+,28-,30+,31-,32-,33-,35+,39-/m1/s1

> <INCHI_KEY>
XAFCNBUPFXGRRK-JZRFVMGKSA-N

> <FORMULA>
C39H65N5O14

> <MOLECULAR_WEIGHT>
827.97

> <EXACT_MASS>
827.452801793

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.51107656615511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-1.6437242677339472

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.075836805255932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4400901486237405

> <JCHEM_PKA_STRONGEST_BASIC>
12.428119988621013

> <JCHEM_POLAR_SURFACE_AREA>
293.70000000000005

> <JCHEM_REFRACTIVITY>
219.68380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -8.413   1.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.690   2.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.506   4.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.151   2.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.058   0.180   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.597   0.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.320  -1.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.483   2.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.337  10.780   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      20.005  11.550   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      22.673  11.550   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      21.339   9.240   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.951   0.865   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.843  -0.671   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.952   1.379   0.000  0.00  0.00           C+0
CONECT    1    2    7   58                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25   26                                             
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   20   28                                                       
CONECT   28   27   29   54                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   53                                                  
CONECT   33   32   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   33                                                            
CONECT   53   32                                                            
CONECT   54   28                                                            
CONECT   55    9                                                            
CONECT   56    5   57                                                       
CONECT   57   56                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2E,4E,6R,7S,11R)-12-[(4S,4ar,6R,8S,8ar)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-6-yl]-1,6,7,11-tetrahydroxydodeca-2,4-dien-1-ylidene]amino}-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₃₉H₆₅N₅O₁₄

Average Mass

827.9700 Da

Monoisotopic Mass

827.45280 Da

IUPAC Name

(2S)-2-[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienamido]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(2E,4E,6R,7S,11R)-12-[(4S,4aR,6R,8S,8aR)-4-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienamido]-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC[C@H](O)[C@H](O)\C=C\C=C\C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C39H65N5O14/c1-21-19-39(54-7,58-23(3)22(21)2)32(49)34(50)44-35-31-30(55-20-56-35)33(53-6)38(4,5)28(57-31)18-24(45)12-10-15-27(47)26(46)14-8-9-16-29(48)43-25(36(51)52)13-11-17-42-37(40)41/h8-9,14,16,22-28,30-33,35,45-47,49H,1,10-13,15,17-20H2,2-7H3,(H,43,48)(H,44,50)(H,51,52)(H4,40,41,42)/b14-8+,16-9+/t22-,23-,24-,25+,26-,27+,28-,30+,31-,32-,33-,35+,39-/m1/s1

InChI Key

XAFCNBUPFXGRRK-JZRFVMGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Pyranodioxin
Ketal
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Oxane
Monosaccharide
Meta-dioxane
Secondary alcohol
Guanidine
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.97	ALOGPS
logP	-1.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	12.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.7 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	219.68 m³·mol⁻¹	ChemAxon
Polarizability	88.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162893170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 21,22-Dihydroxyonnamide A2 (NP0081926)

MOL for NP0081926 (21,22-Dihydroxyonnamide A2)

3D MOL for NP0081926 (21,22-Dihydroxyonnamide A2)

3D SDF for NP0081926 (21,22-Dihydroxyonnamide A2)

3D-SDF for NP0081926 (21,22-Dihydroxyonnamide A2)

PDB for NP0081926 (21,22-Dihydroxyonnamide A2)

3D PDB for NP0081926 (21,22-Dihydroxyonnamide A2)

SMILES for NP0081926 (21,22-Dihydroxyonnamide A2)

INCHI for NP0081926 (21,22-Dihydroxyonnamide A2)

Structure for NP0081926 (21,22-Dihydroxyonnamide A2)

3D Structure for NP0081926 (21,22-Dihydroxyonnamide A2)