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Showing NP-Card for [Asp3, Dha7 ] MC‐YA (NP0006197)

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Record Information
Version2.0
Created at2020-12-09 03:14:07 UTC
Updated at2021-07-15 16:54:06 UTC
NP-MRD IDNP0006197
Secondary Accession NumbersNone
Natural Product Identification
Common Name[Asp3, Dha7 ] MC‐YA
Provided ByNPAtlasNPAtlas Logo
Description [Asp3, Dha7 ] MC‐YA is found in Microcystis. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-3,6,9,13,16,20,25-heptahydroxy-8-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006197 ([Asp3, Dha7 ] MC‐YA)


  Mrv1652307012119033D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006197 ([Asp3, Dha7 ] MC‐YA)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -5.6308   -5.5261    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -4.5196    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378   -4.6077   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -4.1098   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006197 ([Asp3, Dha7 ] MC‐YA)


  Mrv1652307012119033D          

128130  0  0  0  0            999 V2000
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   -5.5956    2.7246   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    3.1109   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    1.4755   -1.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4301    1.4321   -0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4159    2.5253   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710    3.7860    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3163    4.7136   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3521    4.4185   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2954    5.3852   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202    3.1428   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4666    2.2112   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    0.2923   -1.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794   -0.9890   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553   -1.9779   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1804   -2.4240    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -1.9951    1.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -3.3360    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.5961    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0342   -5.5153    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1869   -8.0678   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.9303    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -2.0173   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6237   -0.8798   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.6073   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.2798   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.3480   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -1.4558   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    2.3758   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    2.1336   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H61N7O13/c1-25(21-26(2)38(67-7)23-31-11-9-8-10-12-31)13-18-34-27(3)41(58)52-35(46(63)64)19-20-39(56)48-28(4)42(59)50-30(6)44(61)53-36(22-32-14-16-33(55)17-15-32)45(62)54-37(47(65)66)24-40(57)49-29(5)43(60)51-34/h8-18,21,26-27,29-30,34-38,55H,4,19-20,22-24H2,1-3,5-7H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b18-13+,25-21+/t26-,27-,29-,30+,34-,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
MGAZKNAKSAZXDT-QKQRECLSSA-N

> <FORMULA>
C47H61N7O13

> <MOLECULAR_WEIGHT>
932.041

> <EXACT_MASS>
931.432735052

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
97.78099248621291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
0.8063398406666649

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9109119620938153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3070806213067243

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759322

> <JCHEM_POLAR_SURFACE_AREA>
307.75999999999993

> <JCHEM_REFRACTIVITY>
243.6038000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006197 ([Asp3, Dha7 ] MC‐YA)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -5.6308   -5.5261    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -4.5196    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378   -4.6077   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -4.1098   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -3.4825   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -4.2656   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -4.7798   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -4.7943   -0.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7466   -6.1639   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -6.2923    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -7.3095   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -3.8444    0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.8118    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -2.7455    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006197 ([Asp3, Dha7 ] MC‐YA)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.631  -5.526   1.332  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.940  -4.520   0.821  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.438  -4.608  -0.517  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.185  -4.110  -0.941  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.103  -3.482  -2.038  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.910  -4.266  -0.183  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.895  -4.780  -1.145  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.516  -4.794  -0.672  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.747  -6.164  -0.081  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.145  -6.292   1.099  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.523  -7.309  -0.834  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.837  -3.844   0.360  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.808  -2.812   0.287  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.735  -2.745   1.178  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.866  -1.757  -0.756  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.680  -1.872  -1.710  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.882  -0.363  -0.249  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.227   0.236  -0.393  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.364  -0.368  -0.506  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.624   0.327  -0.642  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.784   1.786  -0.673  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.735  -0.400  -0.751  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.092   0.196  -0.896  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.699  -0.210  -2.220  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.906  -0.278   0.274  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.318   0.237   0.295  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.296   1.713   0.357  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.311   2.520  -0.752  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.282   3.885  -0.589  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.237   4.484   0.658  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.222   3.660   1.765  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.251   2.295   1.598  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.858  -1.665   0.388  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.253  -2.072   1.567  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.367  -0.260   1.125  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.070   0.986   1.730  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.534   1.216   2.878  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.245   2.060   1.119  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.985   3.377   1.035  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.941   2.156   1.965  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.255   1.819   1.547  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.954   0.992   2.239  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.913   2.364   0.331  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.923   3.441   0.625  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.313   3.408   2.058  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.513   3.407   2.417  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.398   3.379   3.090  0.00  0.00           O+0
HETATM   48  N   UNK     0      -5.022   3.547  -0.290  0.00  0.00           N+0
HETATM   49  C   UNK     0      -5.596   2.725  -1.235  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.423   3.111  -2.473  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.381   1.476  -1.149  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.430   1.432  -0.082  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.416   2.525  -0.375  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.371   3.786   0.122  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.316   4.714  -0.217  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.352   4.418  -1.071  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.295   5.385  -1.394  0.00  0.00           O+0
HETATM   58  C   UNK     0     -10.420   3.143  -1.590  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.467   2.211  -1.247  0.00  0.00           C+0
HETATM   60  N   UNK     0      -5.580   0.292  -1.288  0.00  0.00           N+0
HETATM   61  C   UNK     0      -5.779  -0.989  -0.802  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.755  -1.978  -1.628  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.029  -1.427   0.593  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.180  -2.424   0.542  0.00  0.00           C+0
HETATM   65  N   UNK     0      -4.869  -1.995   1.236  0.00  0.00           N+0
HETATM   66  C   UNK     0      -4.718  -3.336   1.662  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.361  -3.596   2.871  0.00  0.00           O+0
HETATM   68  H   UNK     0      -5.790  -6.399   0.689  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.034  -5.515   2.346  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.055  -5.081  -1.245  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.635  -3.296   0.280  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.071  -5.021   0.607  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.004  -4.185  -2.092  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.248  -5.809  -1.452  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.225  -4.749  -1.529  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.187  -8.068  -0.780  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.304  -3.930   1.268  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.749  -2.017  -1.412  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.241  -1.960  -1.140  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.624  -0.880  -2.241  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.843  -2.607  -2.508  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.209   0.280  -0.888  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.219   1.348  -0.394  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.376  -1.456  -0.497  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.443   2.114   0.170  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.862   2.376  -0.594  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.279   2.134  -1.619  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.683  -1.477  -0.739  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.984   1.297  -0.895  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.761   0.649  -2.921  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.017  -0.946  -2.689  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.669  -0.731  -2.090  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.421   0.132   1.198  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.798  -0.139   1.219  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.926  -0.143  -0.551  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.349   2.095  -1.733  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.293   4.551  -1.454  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.214   5.565   0.782  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.187   4.106   2.762  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.238   1.680   2.506  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.216  -3.156   1.653  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.230  -1.652   1.586  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.784  -1.597   2.434  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.214  -1.153   1.664  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.023   1.785   0.079  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.407   3.710   1.989  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.747   3.261   0.231  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.243   4.111   0.619  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.813   2.487   2.953  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.058   2.751  -0.307  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.328   1.554  -0.305  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.289   4.400   0.572  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.590   2.997   4.004  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.487   4.529  -0.209  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.070   1.423  -2.099  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.032   1.668   0.927  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.970   0.492  -0.144  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.563   4.027   0.800  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.271   5.734   0.192  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.143   5.537  -0.875  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.247   2.906  -2.273  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.556   1.220  -1.677  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.694   0.439  -1.871  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.371  -0.610   1.254  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.293  -2.818   1.574  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.094  -1.852   0.322  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.001  -3.223  -0.198  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.058  -1.348   1.412  0.00  0.00           H+0
CONECT    1    2   68   69                                                  
CONECT    2    1    3   66                                                  
CONECT    3    2    4   70                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   12   75                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   76                                                       
CONECT   12    8   13   77                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   78                                             
CONECT   16   15   79   80   81                                             
CONECT   17   15   18   35   82                                             
CONECT   18   17   19   83                                                  
CONECT   19   18   20   84                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   85   86   87                                             
CONECT   22   20   23   88                                                  
CONECT   23   22   24   25   89                                             
CONECT   24   23   90   91   92                                             
CONECT   25   23   26   33   93                                             
CONECT   26   25   27   94   95                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   96                                                  
CONECT   29   28   30   97                                                  
CONECT   30   29   31   98                                                  
CONECT   31   30   32   99                                                  
CONECT   32   31   27  100                                                  
CONECT   33   25   34                                                       
CONECT   34   33  101  102  103                                             
CONECT   35   17   36  104                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40  105                                             
CONECT   39   38  106  107  108                                             
CONECT   40   38   41  109                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  110  111                                             
CONECT   44   43   45   48  112                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  113                                                       
CONECT   48   44   49  114                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   60  115                                             
CONECT   52   51   53  116  117                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  118                                                  
CONECT   55   54   56  119                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  120                                                       
CONECT   58   56   59  121                                                  
CONECT   59   58   53  122                                                  
CONECT   60   51   61  123                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65  124                                             
CONECT   64   63  125  126  127                                             
CONECT   65   63   66  128                                                  
CONECT   66   65   67    2                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   63                                                            
CONECT  125   64                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0006197 ([Asp3, Dha7 ] MC‐YA)

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SMILES for NP0006197 ([Asp3, Dha7 ] MC‐YA)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0006197 ([Asp3, Dha7 ] MC‐YA)
InChI=1S/C47H61N7O13/c1-25(21-26(2)38(67-7)23-31-11-9-8-10-12-31)13-18-34-27(3)41(58)52-35(46(63)64)19-20-39(56)48-28(4)42(59)50-30(6)44(61)53-36(22-32-14-16-33(55)17-15-32)45(62)54-37(47(65)66)24-40(57)49-29(5)43(60)51-34/h8-18,21,26-27,29-30,34-38,55H,4,19-20,22-24H2,1-3,5-7H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b18-13+,25-21+/t26-,27-,29-,30+,34-,35+,36-,37+,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-3,6,9,13,16,20,25-Heptahydroxy-8-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H61N7O13
Average Mass932.0410 Da
Monoisotopic Mass931.43274 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,15,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C47H61N7O13/c1-25(21-26(2)38(67-7)23-31-11-9-8-10-12-31)13-18-34-27(3)41(58)52-35(46(63)64)19-20-39(56)48-28(4)42(59)50-30(6)44(61)53-36(22-32-14-16-33(55)17-15-32)45(62)54-37(47(65)66)24-40(57)49-29(5)43(60)51-34/h8-18,21,26-27,29-30,34-38,55H,4,19-20,22-24H2,1-3,5-7H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b18-13+,25-21+/t26-,27-,29-,30+,34-,35+,36-,37+,38-/m0/s1
InChI KeyMGAZKNAKSAZXDT-QKQRECLSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
MicrocystisNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.06ALOGPS
logP0.81ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity243.6 m³·mol⁻¹ChemAxon
Polarizability97.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027552  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683860  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References