Np mrd loader

Showing NP-Card for [Dha7]MC-LA (NP0007332)

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Record Information
Version2.0
Created at2020-12-09 04:09:40 UTC
Updated at2021-07-15 16:57:18 UTC
NP-MRD IDNP0007332
Secondary Accession NumbersNone
Natural Product Identification
Common Name[Dha7]MC-LA
Provided ByNPAtlasNPAtlas Logo
Description(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [Dha7]MC-LA is found in Hapalosiphon. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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 NP0007332 ([Dha7]MC-LA)


  Mrv1652307012119513D          

129130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0007332 ([Dha7]MC-LA)

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -6.7400    5.2092    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007332 ([Dha7]MC-LA)


  Mrv1652307012119513D          

129130  0  0  0  0            999 V2000
   -6.7400    5.2092    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    4.0336    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    3.7441    1.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    3.4413    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.3043    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    4.3267   -0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2609    5.1694   -0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1050    4.4295    0.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8836    4.9239    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    5.4353    1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    4.8154    2.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    4.6411   -0.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    3.8925   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.5069   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    2.4072   -0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5146    2.0453   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    1.9661    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8974    1.7459    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.6468    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.5965    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    1.8070    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3639   -2.8987   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -3.7499   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287   -4.0733   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315   -3.5686   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -2.7137   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553   -2.3888   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -1.4806    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007332

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H65N7O12/c1-23(2)20-34-43(59)52-37(45(62)63)27(6)39(55)47-29(8)41(57)49-32(17-16-24(3)21-25(4)35(64-10)22-31-14-12-11-13-15-31)26(5)38(54)50-33(44(60)61)18-19-36(53)46-28(7)40(56)48-30(9)42(58)51-34/h11-17,21,23,25-27,29-30,32-35,37H,7,18-20,22H2,1-6,8-10H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b17-16+,24-21+/t25-,26-,27-,29-,30+,32-,33+,34-,35-,37+/m0/s1

> <INCHI_KEY>
RMWLEIURXQBESL-OOMCYYCHSA-N

> <FORMULA>
C45H65N7O12

> <MOLECULAR_WEIGHT>
896.052

> <EXACT_MASS>
895.469120561

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
95.43688062362855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.2506752293333325

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.025221344378593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3875826269755667

> <JCHEM_POLAR_SURFACE_AREA>
287.53

> <JCHEM_REFRACTIVITY>
235.25200000000027

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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 NP0007332 ([Dha7]MC-LA)

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -6.7400    5.2092    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    4.0336    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    3.7441    1.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    3.4413    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.3043    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    4.3267   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    5.1694   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    4.4295    0.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8836    4.9239    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007332 ([Dha7]MC-LA)

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      -6.740   5.209   1.397  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.294   4.034   0.906  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.924   3.744   1.137  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.913   3.441   0.195  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.332   2.304   0.271  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.441   4.327  -0.899  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.261   5.169  -0.548  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.105   4.430   0.039  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.884   4.924   1.415  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.205   5.435   1.733  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.892   4.815   2.344  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.084   4.641  -0.770  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.280   3.893  -0.673  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.401   4.507  -0.607  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.373   2.407  -0.638  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.515   2.045  -1.549  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.528   1.966   0.781  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.897   1.746   1.250  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.599   0.647   1.218  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.994   0.597   1.743  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.644   1.807   2.224  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.661  -0.544   1.708  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.011  -0.847   2.158  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.625  -0.113   3.272  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.945  -1.260   1.033  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.443  -2.505   0.336  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.364  -2.899  -0.759  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.419  -3.750  -0.572  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.229  -4.073  -1.624  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.031  -3.569  -2.912  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.969  -2.714  -3.093  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.155  -2.389  -2.034  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.240  -1.481   1.446  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.163  -0.694   0.759  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.538   0.987   1.131  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.535  -0.362   1.371  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.397  -0.723   2.617  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.659  -1.527   0.450  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.681  -1.184  -0.995  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.304  -2.559   0.804  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.838  -3.561  -0.004  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.721  -4.784   0.378  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.558  -3.416  -1.300  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.996  -4.411  -2.279  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.051  -3.763  -1.050  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.803  -4.005  -2.267  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.902  -3.585  -2.627  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.187  -4.873  -3.212  0.00  0.00           O+0
HETATM   49  N   UNK     0      -3.610  -2.918  -0.042  0.00  0.00           N+0
HETATM   50  C   UNK     0      -4.155  -1.665   0.032  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.350  -0.749   0.541  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.462  -1.068  -0.322  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.655  -1.958  -0.142  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.835  -2.430   1.289  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.060  -3.306   1.310  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.075  -1.267   2.225  0.00  0.00           C+0
HETATM   57  N   UNK     0      -5.530  -0.450  -1.620  0.00  0.00           N+0
HETATM   58  C   UNK     0      -5.362   0.864  -2.031  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.279   1.107  -2.700  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.228   2.040  -1.832  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.302   2.093  -2.962  0.00  0.00           C+0
HETATM   62  N   UNK     0      -6.984   2.072  -0.612  0.00  0.00           N+0
HETATM   63  C   UNK     0      -7.256   3.177   0.224  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.515   3.473   0.414  0.00  0.00           O+0
HETATM   65  H   UNK     0      -6.154   5.918   1.933  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.773   5.468   1.241  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.548   3.742   2.155  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.203   3.689  -1.772  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.301   4.977  -1.216  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.946   5.716  -1.484  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.599   5.951   0.153  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.279   3.331   0.012  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.907   5.288   3.244  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.040   5.411  -1.472  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.446   1.929  -1.064  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.930   2.938  -2.107  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.348   1.678  -0.955  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.191   1.360  -2.373  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.199   2.907   1.386  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.386   2.637   1.694  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.136  -0.207   0.795  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.363   2.028   3.264  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.749   1.835   2.157  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.249   2.709   1.634  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.037  -1.366   1.248  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.847  -1.926   2.649  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.445   0.594   3.025  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.869   0.344   3.934  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.168  -0.824   4.008  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.963  -0.471   0.224  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.317  -3.363   1.024  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.432  -2.327  -0.117  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.621  -4.168   0.394  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.082  -4.745  -1.537  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.665  -3.819  -3.748  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.777  -2.292  -4.090  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.307  -1.702  -2.187  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.150  -0.889  -0.332  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.175  -0.752   1.199  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.880   0.399   0.837  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.459   1.456   1.240  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.656  -2.005   0.680  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.644  -0.656  -1.190  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.773  -2.141  -1.556  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.123  -0.532  -1.346  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.619  -2.522   1.826  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.584  -2.401  -1.694  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.299  -5.441  -2.066  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.129  -4.418  -2.074  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.050  -4.102  -3.336  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.917  -4.833  -0.622  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.514  -5.848  -3.266  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.557  -3.416   0.954  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.684  -0.213   0.426  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.726  -2.765  -0.880  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.581  -1.334  -0.338  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.925  -2.939   1.624  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.595  -3.322   0.337  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.797  -2.946   2.057  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.805  -4.351   1.642  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.087  -0.823   2.466  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.781  -0.532   1.799  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.477  -1.722   3.173  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.755  -1.162  -2.394  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.682   2.995  -2.015  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.758   2.039  -3.912  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.013   1.254  -2.804  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.849   3.037  -2.908  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.410   1.151  -0.307  0.00  0.00           H+0
CONECT    1    2   65   66                                                  
CONECT    2    1    3   63                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   12   72                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   73                                                       
CONECT   12    8   13   74                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   75                                             
CONECT   16   15   76   77   78                                             
CONECT   17   15   18   35   79                                             
CONECT   18   17   19   80                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   82   83   84                                             
CONECT   22   20   23   85                                                  
CONECT   23   22   24   25   86                                             
CONECT   24   23   87   88   89                                             
CONECT   25   23   26   33   90                                             
CONECT   26   25   27   91   92                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   94                                                  
CONECT   30   29   31   95                                                  
CONECT   31   30   32   96                                                  
CONECT   32   31   27   97                                                  
CONECT   33   25   34                                                       
CONECT   34   33   98   99  100                                             
CONECT   35   17   36  101                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40  102                                             
CONECT   39   38  103  104  105                                             
CONECT   40   38   41  106                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45  107                                             
CONECT   44   43  108  109  110                                             
CONECT   45   43   46   49  111                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46  112                                                       
CONECT   49   45   50  113                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57  114                                             
CONECT   53   52   54  115  116                                             
CONECT   54   53   55   56  117                                             
CONECT   55   54  118  119  120                                             
CONECT   56   54  121  122  123                                             
CONECT   57   52   58  124                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62  125                                             
CONECT   61   60  126  127  128                                             
CONECT   62   60   63  129                                                  
CONECT   63   62   64    2                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  260    0
END
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3D PDB for NP0007332 ([Dha7]MC-LA)

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SMILES for NP0007332 ([Dha7]MC-LA)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([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])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[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]
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INCHI for NP0007332 ([Dha7]MC-LA)
InChI=1S/C45H65N7O12/c1-23(2)20-34-43(59)52-37(45(62)63)27(6)39(55)47-29(8)41(57)49-32(17-16-24(3)21-25(4)35(64-10)22-31-14-12-11-13-15-31)26(5)38(54)50-33(44(60)61)18-19-36(53)46-28(7)40(56)48-30(9)42(58)51-34/h11-17,21,23,25-27,29-30,32-35,37H,7,18-20,22H2,1-6,8-10H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b17-16+,24-21+/t25-,26-,27-,29-,30+,32-,33+,34-,35-,37+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20,25-Heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC45H65N7O12
Average Mass896.0520 Da
Monoisotopic Mass895.46912 Da
IUPAC Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)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/C45H65N7O12/c1-23(2)20-34-43(59)52-37(45(62)63)27(6)39(55)47-29(8)41(57)49-32(17-16-24(3)21-25(4)35(64-10)22-31-14-12-11-13-15-31)26(5)38(54)50-33(44(60)61)18-19-36(53)46-28(7)40(56)48-30(9)42(58)51-34/h11-17,21,23,25-27,29-30,32-35,37H,7,18-20,22H2,1-6,8-10H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b17-16+,24-21+/t25-,26-,27-,29-,30+,32-,33+,34-,35-,37+/m0/s1
InChI KeyRMWLEIURXQBESL-OOMCYYCHSA-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
HapalosiphonNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Cyclic hybrid peptide
    • 

  • Alpha-amino acid or derivatives
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.1ALOGPS
logP1.25ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area287.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity235.25 m³·mol⁻¹ChemAxon
Polarizability95.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028686  
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 Compound146684716  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References