NP-MRD: Showing NP-Card for [Dhb5]Nodularin-R (NP0006415)

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Record Information

Version

2.0

Created at

2020-12-09 03:26:14 UTC

Updated at

2021-07-15 16:54:44 UTC

NP-MRD ID

NP0006415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[Dhb5]Nodularin-R

Provided By

NPAtlas

Description

[Dhb5]Nodularin-R is found in Nodularia spumigena. Based on a literature review very few articles have been published on (5R,6S,9S,12S,13S,16R)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14,19-pentahydroxy-12-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-6,13-dimethyl-1,4,8,11,15-pentaazacyclononadeca-1(19),3,7,10,14-pentaene-5,16-dicarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119053D          

116117  0  0  0  0            999 V2000
   -7.5583   -5.2338   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   -5.0564   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -4.1777   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -3.4067   -1.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -3.2956   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -2.0999   -2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -4.3719   -2.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9179   -4.3323   -2.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2776   -2.9638   -2.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1506   -3.1786   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -2.6239   -2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.9165   -4.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.1704   -1.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -0.9042   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.8005   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.2749   -2.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6283    0.4284   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.5745   -1.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5587    1.8818   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.3020   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.6380    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.7280    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    0.9771    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    1.2598    0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2820    2.0224   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    0.1467    1.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1557   -1.1459    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1438   -1.1908   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -1.1960   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -1.2311   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371   -1.2615   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856   -1.2568   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -1.2217    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -0.0973    2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.1643    3.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.7265   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.2209    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    3.1569    0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.9122    2.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    2.7029    2.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2825    4.1042    3.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3246    5.0901    2.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1504    5.0897    1.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.0380    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    6.0272   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    7.0950    0.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.4587    2.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.5900    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.7718    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.7548    2.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9463    0.4214    2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -1.6520    0.9930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6462   -0.8782    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -1.2909    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    0.2915   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -2.8737    1.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -4.0550    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -5.1605    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -5.3793   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328   -4.3245   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2113   -6.1083   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -5.6822    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -2.8138   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -5.3909   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -4.4280   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -4.6825   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -5.0467   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.5634   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -4.1780   -4.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.6495   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2331   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.3060   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.4363   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.2790   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    2.3460   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    2.6944    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.4869   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    3.4880    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    2.3309    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    3.3480    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.1639   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    2.0282    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    2.6342    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    1.3949   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    2.7829   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054    0.4728    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.8073    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.7114    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -1.1743   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -1.2371   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -1.2893   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500   -1.2812   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -1.2162    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -0.0324    4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -0.4612    3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    1.2414    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.3577   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.9698    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    2.1147    3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    2.6379    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    4.2493    3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    4.3558    4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    5.1645    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    6.1562    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    6.5559   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    5.5087   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    7.0146    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    8.0170    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.2754    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -1.4242    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    1.2430    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    0.7427    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083    0.0434    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.7741    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    0.3591   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049   -2.7915    2.5500 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   -7.5583   -5.2338   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   -5.0564   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -4.1777   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -3.4067   -1.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -3.2956   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -2.0999   -2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -4.3719   -2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -4.3323   -2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.9638   -2.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1506   -3.1786   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -2.6239   -2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2545   -2.1704   -1.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -0.9042   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.8005   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.2749   -2.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6283    0.4284   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.5745   -1.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5587    1.8818   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.3020   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.6380    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119053D          

116117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006415

> <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(N([H])C(=O)C([H])([H])C1([H])[H])=C(/[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([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/C40H58N8O10/c1-7-27-36(52)48-33(39(56)57)25(5)35(51)46-29(14-11-19-43-40(41)42)37(53)45-28(24(4)34(50)47-30(38(54)55)17-18-32(49)44-27)16-15-22(2)20-23(3)31(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,28-31,33H,11,14,17-19,21H2,1-6H3,(H,44,49)(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,22-20+,27-7-/t23-,24-,25-,28-,29-,30+,31-,33+/m0/s1

> <INCHI_KEY>
GWNYQTAZKANWTF-IIRUAQGUSA-N

> <FORMULA>
C40H58N8O10

> <MOLECULAR_WEIGHT>
810.95

> <EXACT_MASS>
810.4275901

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.84581431201457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-6,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-1.447805642062064

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6569618497850334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0530691859734924

> <JCHEM_PKA_STRONGEST_BASIC>
10.840884718985674

> <JCHEM_POLAR_SURFACE_AREA>
293.72999999999996

> <JCHEM_REFRACTIVITY>
215.79010000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-6,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
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   -4.2097   -3.2956   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -2.0999   -2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9179   -4.3323   -2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.9638   -2.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1506   -3.1786   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -2.6239   -2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0567    0.9771    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1504    5.0897    1.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.0380    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    6.0272   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7635    0.4587    2.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.5900    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.7718    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.7548    2.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9463    0.4214    2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -1.6520    0.9930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6462   -0.8782    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -1.2909    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    0.2915   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -2.8737    1.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -4.0550    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -5.1605    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -5.3793   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328   -4.3245   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2113   -6.1083   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -5.6822    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -2.8138   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -5.3909   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -4.4280   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3668   -5.0467   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.5634   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -4.1780   -4.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.6495   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2331   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.3060   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.4363   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.2790   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    2.3460   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7306    3.4880    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    2.3309    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    3.3480    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9599    2.0282    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    2.6342    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    1.3949   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    2.7829   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054    0.4728    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.8073    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.7114    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -1.1743   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -1.2371   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -1.2893   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500   -1.2812   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -1.2162    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -0.0324    4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -0.4612    3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    1.2414    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.3577   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.9698    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    2.1147    3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    2.6379    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    4.2493    3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    4.3558    4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    5.1645    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    6.1562    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    6.5559   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    5.5087   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    7.0146    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    8.0170    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.2754    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -1.4242    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    1.2430    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    0.7427    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083    0.0434    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.7741    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    0.3591   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049   -2.7915    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 52 56  1  0
 56 57  1  0
 57 58  2  0
 57  3  1  0
 33 28  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  4 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  6
 12 69  1  0
 13 70  1  0
 16 71  1  6
 17 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  6
 19 76  1  0
 20 77  1  0
 22 78  1  0
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 24 82  1  1
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 32 92  1  0
 33 93  1  0
 35 94  1  0
 35 95  1  0
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 39 98  1  1
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 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 50110  1  1
 51111  1  0
 51112  1  0
 51113  1  0
 52114  1  6
 55115  1  0
 56116  1  0
M  END

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      -7.558  -5.234  -2.114  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.936  -5.056  -0.796  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.955  -4.178  -0.587  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.515  -3.407  -1.678  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.210  -3.296  -2.240  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.761  -2.100  -2.338  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.346  -4.372  -2.705  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.918  -4.332  -2.317  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.278  -2.964  -2.586  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.151  -3.179  -3.017  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.069  -2.624  -2.311  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.529  -3.917  -4.098  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.254  -2.170  -1.402  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.677  -0.904  -1.192  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.112  -0.801  -0.032  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.603   0.275  -2.016  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.628   0.428  -3.103  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.666   1.575  -1.196  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.559   1.882  -0.457  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.713   1.302  -0.560  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.638   0.203  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   2.728   1.180  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.057   0.977   0.036  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.311   1.260   0.765  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.282   2.022  -0.059  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.843   0.147   1.587  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.156  -1.146   0.951  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.144  -1.191  -0.124  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.716  -1.196  -1.434  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.600  -1.231  -2.495  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937  -1.262  -2.211  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.386  -1.257  -0.884  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.485  -1.222   0.155  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.931  -0.097   2.622  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.548   0.164   3.830  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.900   1.726  -0.516  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.342   2.221   0.707  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.247   3.157   0.582  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.017   1.912   2.088  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.091   2.703   2.908  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.283   4.104   3.279  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.325   5.090   2.174  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.150   5.090   1.343  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.081   6.038   0.516  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.253   6.027  -0.306  0.00  0.00           N+0
HETATM   46  N   UNK     0      -0.841   7.095   0.428  0.00  0.00           N+0
HETATM   47  N   UNK     0      -1.764   0.459   2.263  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.630  -0.590   2.184  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.046  -1.772   2.101  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.081  -0.755   2.163  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.946   0.421   2.353  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.557  -1.652   0.993  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.646  -0.878   0.302  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.832  -1.291   0.321  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.334   0.292  -0.360  0.00  0.00           O+0
HETATM   56  N   UNK     0      -5.152  -2.874   1.506  0.00  0.00           N+0
HETATM   57  C   UNK     0      -5.395  -4.055   0.779  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.106  -5.160   1.340  0.00  0.00           O+0
HETATM   59  H   UNK     0      -6.803  -5.379  -2.926  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.133  -4.324  -2.447  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.211  -6.108  -2.159  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.305  -5.682   0.018  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.265  -2.814  -2.173  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.745  -5.391  -2.430  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.351  -4.428  -3.846  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.717  -4.683  -1.284  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.367  -5.047  -2.997  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.793  -2.563  -3.448  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.496  -4.178  -4.214  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.748  -2.650  -0.566  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.378   0.233  -2.585  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.656   0.306  -2.792  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.455   1.436  -3.605  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.474  -0.279  -3.965  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.650   2.346  -2.057  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.486   2.694   0.249  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.793   0.487  -1.313  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.731   3.488   0.965  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.059   2.331   2.228  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.004   3.348   1.213  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.003   0.164  -0.711  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.960   2.028   1.579  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.906   2.634   0.678  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.034   1.395  -0.557  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.833   2.783  -0.708  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.805   0.473   2.109  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.577  -1.807   1.776  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.224  -1.711   0.660  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.667  -1.174  -1.721  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.287  -1.237  -3.514  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.680  -1.289  -3.011  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.450  -1.281  -0.740  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.850  -1.216   1.183  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.809  -0.032   4.623  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.462  -0.461   3.935  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.843   1.241   3.920  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.744   1.358  -1.124  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.005   1.970   2.730  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.993   2.115   3.920  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.048   2.638   2.456  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.267   4.249   3.848  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.452   4.356   4.017  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.217   5.165   1.586  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.274   6.156   2.671  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.218   6.556  -1.192  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.102   5.509  -0.024  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.823   7.015   0.754  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.546   8.017   0.020  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.729   0.275   2.481  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.297  -1.424   3.080  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.885   1.243   1.658  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.874   0.743   3.410  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.008   0.043   2.268  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.686  -1.774   0.370  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.213   0.359  -1.368  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.405  -2.792   2.550  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   13   68                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   69                                                       
CONECT   13    9   14   70                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   71                                             
CONECT   17   16   72   73   74                                             
CONECT   18   16   19   36   75                                             
CONECT   19   18   20   76                                                  
CONECT   20   19   21   77                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   78   79   80                                             
CONECT   23   21   24   81                                                  
CONECT   24   23   25   26   82                                             
CONECT   25   24   83   84   85                                             
CONECT   26   24   27   34   86                                             
CONECT   27   26   28   87   88                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   89                                                  
CONECT   30   29   31   90                                                  
CONECT   31   30   32   91                                                  
CONECT   32   31   33   92                                                  
CONECT   33   32   28   93                                                  
CONECT   34   26   35                                                       
CONECT   35   34   94   95   96                                             
CONECT   36   18   37   97                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42  101  102                                             
CONECT   42   41   43  103  104                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  105  106                                                  
CONECT   46   44  107  108                                                  
CONECT   47   39   48  109                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50   53   56  114                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  115                                                       
CONECT   56   52   57  116                                                  
CONECT   57   56   58    3                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    4                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  234    0
END

RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
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 56116  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5R,6S,9S,12S,13S,16R)-9-(3-Carbamimidamidopropyl)-2-ethylidene-3,7,10,14,19-pentahydroxy-12-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-6,13-dimethyl-1,4,8,11,15-pentaazacyclononadeca-1(19),3,7,10,14-pentaene-5,16-dicarboxylate	Generator

Chemical Formula

C₄₀H₅₈N₈O₁₀

Average Mass

810.9500 Da

Monoisotopic Mass

810.42759 Da

IUPAC Name

(2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-6,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=CC)C(O)=O

InChI Identifier

InChI=1S/C40H58N8O10/c1-7-27-36(52)48-33(39(56)57)25(5)35(51)46-29(14-11-19-43-40(41)42)37(53)45-28(24(4)34(50)47-30(38(54)55)17-18-32(49)44-27)16-15-22(2)20-23(3)31(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,28-31,33H,11,14,17-19,21H2,1-6H3,(H,44,49)(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,22-20+,27-7?/t23-,24-,25-,28-,29-,30+,31-,33+/m0/s1

InChI Key

GWNYQTAZKANWTF-IIRUAQGUSA-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
Nodularia spumigena	NPAtlas	16755614

Chemical Taxonomy

Classification

Not classified

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	1.36	ALOGPS
logP	-1.4	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	293.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	215.79 m³·mol⁻¹	ChemAxon
Polarizability	85.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027243

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

146683630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for [Dhb5]Nodularin-R (NP0006415)

MOL for NP0006415 ([Dhb5]Nodularin-R)

3D MOL for NP0006415 ([Dhb5]Nodularin-R)

3D SDF for NP0006415 ([Dhb5]Nodularin-R)

3D-SDF for NP0006415 ([Dhb5]Nodularin-R)

PDB for NP0006415 ([Dhb5]Nodularin-R)

3D PDB for NP0006415 ([Dhb5]Nodularin-R)

SMILES for NP0006415 ([Dhb5]Nodularin-R)

INCHI for NP0006415 ([Dhb5]Nodularin-R)

Structure for NP0006415 ([Dhb5]Nodularin-R)

3D Structure for NP0006415 ([Dhb5]Nodularin-R)