Np mrd loader

Showing NP-Card for [epoxyAdda5]MC-LR (NP0019882)

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Record Information
Version1.0
Created at2021-01-06 05:24:27 UTC
Updated at2021-07-15 17:32:10 UTC
NP-MRD IDNP0019882
Secondary Accession NumbersNone
Natural Product Identification
Common Name[epoxyAdda5]MC-LR
Provided ByNPAtlasNPAtlas Logo
Description [epoxyAdda5]MC-LR is found in Microcystis sp. It was first documented in 2019 (PMID: 31181296). Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(2-{3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl}ethenyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0019882 ([epoxyAdda5]MC-LR)


  Mrv1652307042107493D          

146148  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0019882 ([epoxyAdda5]MC-LR)

     RDKit          3D

146148  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0019882 ([epoxyAdda5]MC-LR)


  Mrv1652307042107493D          

146148  0  0  0  0            999 V2000
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 38110  1  0  0  0  0
 39111  1  6  0  0  0
 40112  1  0  0  0  0
 41113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 45117  1  6  0  0  0
 46118  1  1  0  0  0
 47119  1  0  0  0  0
 47120  1  0  0  0  0
 47121  1  0  0  0  0
 48122  1  6  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 51125  1  0  0  0  0
 52126  1  0  0  0  0
 53127  1  0  0  0  0
 54128  1  0  0  0  0
 55129  1  0  0  0  0
 57130  1  0  0  0  0
 57131  1  0  0  0  0
 57132  1  0  0  0  0
 58133  1  6  0  0  0
 59134  1  0  0  0  0
 59135  1  0  0  0  0
 59136  1  0  0  0  0
 62137  1  0  0  0  0
 63138  1  6  0  0  0
 66139  1  0  0  0  0
 67140  1  0  0  0  0
 67141  1  0  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
 72144  1  0  0  0  0
 72145  1  0  0  0  0
 72146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019882

> <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(C(=O)C([H])([H])C1([H])[H])C([H])([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])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])[C@@]1(O[C@@]1([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/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39-,49-/m0/s1

> <INCHI_KEY>
ULEIGMUDFOUZQL-MGVLZLMXSA-N

> <FORMULA>
C49H74N10O13

> <MOLECULAR_WEIGHT>
1011.188

> <EXACT_MASS>
1010.543682483

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
106.22768063074838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(E)-2-[(2S,3S)-3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-1,5,12,19-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>
1.25

> <JCHEM_LOGP>
-2.1271168120967676

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.696764175899737

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.045901178639537

> <JCHEM_PKA_STRONGEST_BASIC>
10.82167833390044

> <JCHEM_POLAR_SURFACE_AREA>
355.67

> <JCHEM_REFRACTIVITY>
261.78940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(E)-2-[(2S,3S)-3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-1,5,12,19-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 NP0019882 ([epoxyAdda5]MC-LR)

     RDKit          3D

146148  0  0  0  0  0  0  0  0999 V2000
   -4.4444   -5.8932    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -5.0467    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -3.6056    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -3.2329    1.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -2.6325   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -2.6871   -0.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2382   -2.8759   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263   -1.5714   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005   -1.9351    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825   -0.2123   -0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    0.7220    0.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3592    0.5039    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200    0.6035    2.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8584    0.3912    3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    1.8798    2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    0.8969   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.1512   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    1.7427   -1.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    3.1766   -0.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9136    3.9062   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452    3.2473   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    5.2697   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    3.6572    0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2867    4.1918    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    4.7328    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    5.9205    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    4.5694    0.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    3.3928   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2376    3.6836   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    4.4568   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    5.8268   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    5.9335   -2.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    6.5808   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    6.6445   -2.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    7.2368   -4.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.3975    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    2.9413    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.0207    0.7844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.1355   -0.0090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1304    0.0170    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.3761    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.2687    0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6895    0.9060    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.7557   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -0.5600    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8353   -0.9287    1.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5556    0.3732    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -1.7889    0.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9586   -2.3100    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405   -1.3913    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032   -1.0095    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507   -0.1678    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    0.3470    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9101   -0.0431    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9854   -0.8783    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -1.0750   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -1.6708   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.2181   -0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1974   -1.9781    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.8664   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -1.2328   -1.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -3.0764   -2.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -4.4239   -1.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4629   -4.7470   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -3.8795   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -5.9849   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -4.9098   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -4.0665   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -4.8728   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -4.9737   -3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -5.5479   -0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -6.8005   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -6.9496    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -5.5655    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -1.7940   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658   -3.6706   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.5527   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -2.2064   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.8926   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919    0.2704   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    1.7702    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.3308    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149   -0.4136    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -0.2405    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109    0.6129    4.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    1.0548    4.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -0.6597    4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830    1.8336    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    2.7365    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086    1.9451    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.2614   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    3.4665   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    5.7129   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    2.7745    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    4.1188    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    5.2440    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    3.5944    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8185    4.2981   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    2.7485   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    4.4493   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    3.8137   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    6.2187   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0377    7.3713   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    6.0108   -3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    8.2537   -4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9157    1.9850    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.8440    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -1.2954   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790   -1.4729    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4953    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    1.2493    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    0.5211    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -2.6574   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -3.0069    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414   -2.9781    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918   -1.4046    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.1298    4.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6412    1.0155    3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350    0.3687    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0178   -1.1790   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -1.8155   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502   -2.6171   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -0.9955   -2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.9478   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3185   -2.9813    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.4394    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -3.0314   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -5.1356   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -6.2698    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -5.0702    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -5.9468   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.3159   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.5348   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -6.9571   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555   -6.7850   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -7.6658   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
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 19 20  1  0
 20 21  2  0
 20 22  1  0
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 23 24  1  0
 23 25  1  0
 25 26  2  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 41  1  6
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 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
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 48 56  1  0
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  1 73  1  0
  1 74  1  0
  5 75  1  0
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  7 78  1  0
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 15 88  1  0
 15 89  1  0
 15 90  1  0
 18 91  1  0
 19 92  1  6
 22 93  1  0
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 24 95  1  0
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 28 99  1  6
 29100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 34106  1  0
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 68143  1  0
 72144  1  0
 72145  1  0
 72146  1  0
M  END
Download

PDB for NP0019882 ([epoxyAdda5]MC-LR)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.444  -5.893   1.508  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.281  -5.047   0.508  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.264  -3.606   0.789  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.627  -3.233   1.841  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.907  -2.632  -0.035  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.237  -2.687  -0.534  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.238  -2.876  -2.059  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.126  -1.571  -0.127  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.200  -1.935   0.499  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.982  -0.212  -0.314  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.954   0.722   0.061  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.359   0.504   1.427  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.420   0.604   2.478  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.858   0.391   3.871  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.186   1.880   2.439  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.940   0.897  -1.014  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.131   0.151  -2.052  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.840   1.743  -1.031  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.761   3.177  -0.936  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.914   3.906  -1.471  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.845   3.247  -2.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.078   5.270  -1.451  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.237   3.657   0.390  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.287   4.192   1.303  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.221   4.733   0.228  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.680   5.920   0.157  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.832   4.569   0.147  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.106   3.393  -0.270  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.238   3.684  -0.844  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.387   4.457  -2.087  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.882   5.827  -2.228  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.534   5.934  -2.158  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.240   6.581  -3.031  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.646   6.644  -2.896  0.00  0.00           N+0
HETATM   35  N   UNK     0      -0.639   7.237  -4.132  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.031   2.397   0.839  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.025   2.941   2.003  0.00  0.00           O+0
HETATM   38  N   UNK     0      -0.014   1.021   0.784  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.808   0.136  -0.009  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.130   0.017   0.666  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.254   0.376   0.056  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.611   0.269   0.705  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.689   0.906   2.066  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.628   0.756  -0.187  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.633  -0.560   0.214  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.835  -0.929   1.100  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.556   0.373   1.475  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.782  -1.789   0.329  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.959  -2.310   1.055  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.941  -1.391   1.639  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.903  -1.010   2.966  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.851  -0.168   3.480  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.886   0.347   2.729  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.910  -0.043   1.405  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.985  -0.878   0.858  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.310  -1.075  -0.785  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.049  -1.671  -1.986  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.153  -1.218  -0.240  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.197  -1.978   1.037  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.710  -1.866  -1.423  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.673  -1.233  -2.000  0.00  0.00           O+0
HETATM   62  N   UNK     0       0.363  -3.076  -2.043  0.00  0.00           N+0
HETATM   63  C   UNK     0       0.363  -4.424  -1.537  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.463  -4.747  -0.604  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.328  -3.880  -0.356  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.527  -5.985  -0.022  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.991  -4.910  -1.074  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.142  -4.066  -1.549  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.358  -4.873  -1.825  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.754  -4.974  -3.017  0.00  0.00           O+0
HETATM   71  N   UNK     0      -4.119  -5.548  -0.839  0.00  0.00           N+0
HETATM   72  C   UNK     0      -4.777  -6.801  -1.178  0.00  0.00           C+0
HETATM   73  H   UNK     0      -4.457  -6.950   1.300  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.564  -5.566   2.524  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.293  -1.794  -0.278  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.666  -3.671  -0.170  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.261  -2.553  -2.490  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.041  -2.206  -2.441  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.495  -3.893  -2.368  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.792   0.270  -0.845  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.394   1.770   0.178  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.607   1.331   1.547  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.815  -0.414   1.584  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.139  -0.241   2.329  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.711   0.613   4.569  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.034   1.055   4.133  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.591  -0.660   4.064  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.883   1.834   1.556  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.514   2.736   2.423  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.809   1.945   3.365  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.880   1.261  -1.137  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.922   3.466  -1.665  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.827   5.713  -0.925  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.770   2.775   0.873  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.314   4.119   0.888  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.073   5.244   1.656  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.284   3.594   2.234  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.221   5.392   0.444  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.680   2.861  -1.102  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.819   4.298  -0.048  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.880   2.749  -0.854  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.516   4.449  -2.341  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.008   3.814  -2.964  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.169   6.219  -3.258  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.357   6.531  -1.495  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.038   7.371  -2.239  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.283   6.011  -3.414  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.513   8.254  -4.098  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.317   6.727  -4.979  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.705   0.500   1.421  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.001   0.532  -1.027  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.222  -0.367   1.691  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.145   0.760  -0.954  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.316   0.341   2.785  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.916   1.985   2.010  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.641   0.844   2.506  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.436  -1.295  -0.596  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.479  -1.473   1.982  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.523   0.495   0.997  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.946   1.249   1.065  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.646   0.521   2.559  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.254  -2.657  -0.157  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.650  -3.007   1.903  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.541  -2.978   0.353  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.092  -1.405   3.583  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.813   0.130   4.540  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.641   1.016   3.133  0.00  0.00           H+0
HETATM  128  H   UNK     0      12.735   0.369   0.807  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.018  -1.179  -0.192  0.00  0.00           H+0
HETATM  130  H   UNK     0       7.012  -1.815  -2.266  0.00  0.00           H+0
HETATM  131  H   UNK     0       8.650  -2.617  -2.042  0.00  0.00           H+0
HETATM  132  H   UNK     0       8.491  -0.996  -2.775  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.946  -0.948  -0.389  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.200  -2.091   1.494  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.319  -2.981   0.954  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.430  -1.439   1.778  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.038  -3.031  -3.077  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.598  -5.136  -2.419  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.225  -6.270   0.638  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.974  -5.070   0.031  0.00  0.00           H+0
HETATM  141  H   UNK     0      -1.208  -5.947  -1.475  0.00  0.00           H+0
HETATM  142  H   UNK     0      -2.319  -3.316  -0.730  0.00  0.00           H+0
HETATM  143  H   UNK     0      -1.828  -3.535  -2.465  0.00  0.00           H+0
HETATM  144  H   UNK     0      -4.738  -6.957  -2.286  0.00  0.00           H+0
HETATM  145  H   UNK     0      -5.856  -6.785  -0.926  0.00  0.00           H+0
HETATM  146  H   UNK     0      -4.290  -7.666  -0.720  0.00  0.00           H+0
CONECT    1    2   73   74                                                  
CONECT    2    1    3   71                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   75                                                  
CONECT    6    5    7    8   76                                             
CONECT    7    6   77   78   79                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   80                                                  
CONECT   11   10   12   16   81                                             
CONECT   12   11   13   82   83                                             
CONECT   13   12   14   15   84                                             
CONECT   14   13   85   86   87                                             
CONECT   15   13   88   89   90                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   91                                                  
CONECT   19   18   20   23   92                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   93                                                       
CONECT   23   19   24   25   94                                             
CONECT   24   23   95   96   97                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   98                                                  
CONECT   28   27   29   36   99                                             
CONECT   29   28   30  100  101                                             
CONECT   30   29   31  102  103                                             
CONECT   31   30   32  104  105                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33  106  107                                                  
CONECT   35   33  108  109                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  110                                                  
CONECT   39   38   40   58  111                                             
CONECT   40   39   41  112                                                  
CONECT   41   40   42  113                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42  114  115  116                                             
CONECT   44   42   45                                                       
CONECT   45   44   46   42  117                                             
CONECT   46   45   47   48  118                                             
CONECT   47   46  119  120  121                                             
CONECT   48   46   49   56  122                                             
CONECT   49   48   50  123  124                                             
CONECT   50   49   51   55                                                  
CONECT   51   50   52  125                                                  
CONECT   52   51   53  126                                                  
CONECT   53   52   54  127                                                  
CONECT   54   53   55  128                                                  
CONECT   55   54   50  129                                                  
CONECT   56   48   57                                                       
CONECT   57   56  130  131  132                                             
CONECT   58   39   59   60  133                                             
CONECT   59   58  134  135  136                                             
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  137                                                  
CONECT   63   62   64   67  138                                             
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64  139                                                       
CONECT   67   63   68  140  141                                             
CONECT   68   67   69  142  143                                             
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72    2                                                  
CONECT   72   71  144  145  146                                             
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79    7                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   15                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   35                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
CONECT  127   53                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   59                                                            
CONECT  135   59                                                            
CONECT  136   59                                                            
CONECT  137   62                                                            
CONECT  138   63                                                            
CONECT  139   66                                                            
CONECT  140   67                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
CONECT  143   68                                                            
CONECT  144   72                                                            
CONECT  145   72                                                            
CONECT  146   72                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  296    0
END
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3D PDB for NP0019882 ([epoxyAdda5]MC-LR)

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SMILES for NP0019882 ([epoxyAdda5]MC-LR)
[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(C(=O)C([H])([H])C1([H])[H])C([H])([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])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])[C@@]1(O[C@@]1([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 NP0019882 ([epoxyAdda5]MC-LR)
InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39-,49-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(2-{3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl}ethenyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC49H74N10O13
Average Mass1011.1880 Da
Monoisotopic Mass1010.54368 Da
IUPAC Name(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(E)-2-[(2S,3S)-3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-1,5,12,19-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)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(E)-2-[(2S,3S)-3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-1,5,12,19-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)C1OC1(C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39?,49?/m0/s1
InChI KeyULEIGMUDFOUZQL-MGVLZLMXSA-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
Microcystis sp.NPAtlas
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
logP1.25ALOGPS
logP-2.1ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area355.67 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity261.79 m³·mol⁻¹ChemAxon
Polarizability106.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027548  
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 Compound146683856  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yilmaz M, Foss AJ, Miles CO, Ozen M, Demir N, Balci M, Beach DG: Comprehensive multi-technique approach reveals the high diversity of microcystins in field collections and an associated isolate of Microcystis aeruginosa from a Turkish lake. Toxicon. 2019 Sep;167:87-100. doi: 10.1016/j.toxicon.2019.06.006. Epub 2019 Jun 7. [PubMed:31181296  ]