Np mrd loader

Showing NP-Card for MC-LL (NP0022746)

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Record Information
Version2.0
Created at2021-01-06 07:55:28 UTC
Updated at2021-07-15 17:39:52 UTC
NP-MRD IDNP0022746
Secondary Accession NumbersNone
Natural Product Identification
Common NameMC-LL
Provided ByNPAtlasNPAtlas Logo
DescriptionMicrocystin LL is also known as microcystin-LL. MC-LL is found in Microcystis aeruginosa. MC-LL was first documented in 1993 (PMID: 8146867). Based on a literature review very few articles have been published on Microcystin LL.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022746 (MC-LL)


  Mrv1652307042108103D          

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 64138  1  0  0  0  0
 68139  1  0  0  0  0
 68140  1  0  0  0  0
 68141  1  0  0  0  0
M  END
Download

3D MOL for NP0022746 (MC-LL)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -5.5902   -6.4462   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0473    2.8464   -0.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4257    4.1450   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3362    2.9472    1.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2975    4.7650   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    6.4717    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.0760    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.6095    3.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.8274    1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.3227    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3645    0.3293    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5991   -0.4509   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7483    1.8482    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3331   -2.5652    1.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -3.5124    0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1395   -4.7165    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -5.6789   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -4.0867    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4629   -3.7107    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -3.1192    2.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -4.8261    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -5.6484    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022746 (MC-LL)


  Mrv1652307042108103D          

141142  0  0  0  0            999 V2000
   -5.5902   -6.4462   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3238   -2.4388   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022746

> <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])(C([H])([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/m0/s1

> <INCHI_KEY>
GLDUYXHQWLQPRR-JKUQGWAOSA-N

> <FORMULA>
C49H73N7O12

> <MOLECULAR_WEIGHT>
952.16

> <EXACT_MASS>
951.531720819

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
103.18859223606171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.728461451333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110724391265673

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.454067403457713

> <JCHEM_POLAR_SURFACE_AREA>
278.74

> <JCHEM_REFRACTIVITY>
253.82230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(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 NP0022746 (MC-LL)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -5.5902   -6.4462   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088   -5.1785   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965   -4.2021   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -4.4876   -2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -2.8885   -1.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124   -2.5680   -0.3352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3238   -2.4388   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -1.4596    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721   -1.5871    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.2827    0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.5824   -0.6825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6068    1.8779   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888    1.8498   -0.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6586    1.1806    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789    1.3549   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7203   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.4430   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.8003   -1.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.8464   -0.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4257    4.1450   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    4.1608   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    5.3865   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.8015    1.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    3.9979    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.7933    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.1565    3.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    3.3143    1.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    2.9472    1.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2274    4.1767    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    5.2221    0.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2975    4.7650   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    6.4717    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.0760    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.6095    3.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.8274    1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.3227    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3645    0.3293    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.6229   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.4509   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    0.8748   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -1.4419   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303   -1.7034   -1.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9983   -3.0864   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8229   -0.8856   -1.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2203   -0.5292    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537    0.2948    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739   -0.3204    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174    0.4810    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7483    1.8482    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5184    2.4514    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3663    1.6598    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651    0.1691   -1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652    0.0464   -2.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0929    0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0143   -1.3740   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.3212    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -0.3090    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -2.5652    1.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -3.5124    0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1099   -4.6604    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -4.7165    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -5.6789   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -4.0867    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -3.1921    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -3.7107    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -3.1192    2.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -4.8261    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -5.6484    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258   -6.7409   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -7.2003    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -2.1890   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774   -3.5219    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6400   -3.4803   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1306   -2.0111   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1201   -1.9239   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.0315    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    0.0255   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.5556   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    2.4028    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    2.9411   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4339    1.8200    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1174    0.2084    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.0818    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034    0.2742   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7780    1.8524   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471    1.6702   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    1.9233   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    2.8354   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    6.1906   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.9168    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    4.8858    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    4.2536    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    3.7101    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    4.2149    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    2.4198    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    4.5560    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.8407    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    5.4963    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.6893   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    5.0488   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    5.3143   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    7.4068    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    6.6386   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    6.4603    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.1625    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.9677   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.2584    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.5300   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.6671   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    1.0766    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.1522   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.3401   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -2.0790   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -2.9480    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -3.2549   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -3.8437   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -1.5376   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170   -1.4561    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245   -0.0071    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187   -1.3846    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    0.0050    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386    2.4737    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    3.5237   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1890    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    0.0004   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8763    0.8733   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -0.8797   -3.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -1.8006    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.0472   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.8803   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.4599   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9237   -5.7321    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -6.6592    2.1222 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
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M  END
Download

PDB for NP0022746 (MC-LL)

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      -5.590  -6.446  -0.591  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.409  -5.178  -0.295  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.396  -4.202  -1.372  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.851  -4.488  -2.468  0.00  0.00           O+0
HETATM    5  N   UNK     0      -5.986  -2.889  -1.269  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.012  -2.568  -0.335  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.324  -2.439  -1.123  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.787  -1.460   0.574  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.372  -1.587   1.729  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.056  -0.283   0.436  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.888   0.582  -0.683  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.607   1.878  -0.650  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.089   1.850  -0.565  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.659   1.181   0.642  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.779   1.355  -1.810  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.421   0.720  -0.921  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.836  -0.443  -0.900  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.611   1.800  -1.150  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.047   2.846  -0.325  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.426   4.145  -0.948  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.120   4.161  -2.005  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.068   5.386  -0.449  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.306   2.801   1.117  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.225   3.998   1.458  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.143   2.793   2.032  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.411   2.156   3.149  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.870   3.314   1.942  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.336   2.947   1.256  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.227   4.177   1.006  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.620   5.222   0.156  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.298   4.765  -1.242  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.448   6.472   0.218  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.215   2.076   2.129  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.463   2.610   3.269  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.723   0.827   1.783  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.913   0.323   0.439  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.365   0.329   0.190  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.108  -0.623  -0.308  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.599  -0.451  -0.501  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.134   0.875  -0.178  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.283  -1.442  -0.986  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.630  -1.703  -1.308  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.998  -3.086  -0.628  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.823  -0.886  -1.101  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.220  -0.529   0.289  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.454   0.295   0.223  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.674  -0.320   0.306  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.817   0.481   0.233  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.748   1.848   0.083  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.518   2.451   0.002  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.366   1.660   0.074  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.865   0.169  -1.970  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.865   0.046  -2.886  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.389  -1.093   0.342  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.014  -1.374  -1.091  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.267  -1.321   1.284  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.181  -0.309   1.899  0.00  0.00           O+0
HETATM   58  N   UNK     0      -0.333  -2.565   1.545  0.00  0.00           N+0
HETATM   59  C   UNK     0      -0.818  -3.512   0.563  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.110  -4.660   0.403  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.139  -4.716   1.097  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.133  -5.679  -0.503  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.112  -4.087   1.171  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.291  -3.192   0.761  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.463  -3.711   1.502  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.781  -3.119   2.562  0.00  0.00           O+0
HETATM   67  N   UNK     0      -5.226  -4.826   1.073  0.00  0.00           N+0
HETATM   68  C   UNK     0      -5.847  -5.648   2.087  0.00  0.00           C+0
HETATM   69  H   UNK     0      -5.726  -6.741  -1.619  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.607  -7.200   0.184  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.598  -2.189  -1.948  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.177  -3.522   0.263  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.640  -3.480  -1.424  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.131  -2.011  -0.533  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.120  -1.924  -2.093  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.523   0.032   1.317  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.365   0.026  -1.556  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.262   2.556  -1.469  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.260   2.403   0.295  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.405   2.941  -0.481  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.434   1.820   1.135  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.117   0.208   0.412  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.860   1.082   1.406  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.003   0.274  -1.784  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.778   1.852  -1.857  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.247   1.670  -2.730  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.280   1.923  -2.171  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.908   2.835  -0.438  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.656   6.191  -0.404  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.985   1.917   1.324  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.647   4.886   1.747  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.799   4.254   0.549  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.984   3.710   2.216  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.715   4.215   2.550  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.248   2.420   0.323  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.580   4.556   1.986  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.175   3.841   0.490  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.367   5.496   0.640  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.123   3.689  -1.238  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.119   5.049  -1.948  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.596   5.314  -1.598  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.841   7.407   0.330  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.071   6.639  -0.690  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.096   6.460   1.134  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.006   0.163   2.556  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.444   0.968  -0.341  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.913   1.258   0.460  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.619  -1.530  -0.583  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.466   1.667  -0.695  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.895   1.077   0.905  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.112   1.152  -0.478  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.575  -2.340  -1.206  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.695  -2.079  -2.431  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.706  -2.948   0.413  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.068  -3.255  -0.776  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.359  -3.844  -1.108  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.749  -1.538  -1.453  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.517  -1.456   0.874  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.524  -0.007   0.921  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.819  -1.385   0.425  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.782   0.005   0.298  0.00  0.00           H+0
HETATM  122  H   UNK     0      13.639   2.474   0.027  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.480   3.524  -0.115  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.429   2.189   0.004  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.840   0.000  -2.410  0.00  0.00           H+0
HETATM  126  H   UNK     0       9.876   0.873  -3.633  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.680  -0.880  -3.503  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.179  -1.801   0.636  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.037  -1.047  -1.213  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.698  -0.880  -1.794  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.049  -2.460  -1.276  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.471  -2.885   2.562  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.064  -3.046  -0.417  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.063  -6.063  -0.546  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.229  -5.090   0.777  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.993  -4.144   2.257  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.380  -3.259  -0.329  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.008  -2.172   1.097  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.797  -5.153   3.085  0.00  0.00           H+0
HETATM  140  H   UNK     0      -6.924  -5.732   1.858  0.00  0.00           H+0
HETATM  141  H   UNK     0      -5.373  -6.659   2.122  0.00  0.00           H+0
CONECT    1    2   69   70                                                  
CONECT    2    1    3   67                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   71                                                  
CONECT    6    5    7    8   72                                             
CONECT    7    6   73   74   75                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   76                                                  
CONECT   11   10   12   16   77                                             
CONECT   12   11   13   78   79                                             
CONECT   13   12   14   15   80                                             
CONECT   14   13   81   82   83                                             
CONECT   15   13   84   85   86                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   87                                                  
CONECT   19   18   20   23   88                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   89                                                       
CONECT   23   19   24   25   90                                             
CONECT   24   23   91   92   93                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   94                                                  
CONECT   28   27   29   33   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   32   98                                             
CONECT   31   30   99  100  101                                             
CONECT   32   30  102  103  104                                             
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  105                                                  
CONECT   36   35   37   54  106                                             
CONECT   37   36   38  107                                                  
CONECT   38   37   39  108                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  109  110  111                                             
CONECT   41   39   42  112                                                  
CONECT   42   41   43   44  113                                             
CONECT   43   42  114  115  116                                             
CONECT   44   42   45   52  117                                             
CONECT   45   44   46  118  119                                             
CONECT   46   45   47   51                                                  
CONECT   47   46   48  120                                                  
CONECT   48   47   49  121                                                  
CONECT   49   48   50  122                                                  
CONECT   50   49   51  123                                                  
CONECT   51   50   46  124                                                  
CONECT   52   44   53                                                       
CONECT   53   52  125  126  127                                             
CONECT   54   36   55   56  128                                             
CONECT   55   54  129  130  131                                             
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  132                                                  
CONECT   59   58   60   63  133                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  134                                                       
CONECT   63   59   64  135  136                                             
CONECT   64   63   65  137  138                                             
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68    2                                                  
CONECT   68   67  139  140  141                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   68                                                            
CONECT  140   68                                                            
CONECT  141   68                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  284    0
END
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3D PDB for NP0022746 (MC-LL)

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SMILES for NP0022746 (MC-LL)
[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])(C([H])([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
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INCHI for NP0022746 (MC-LL)
InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Microcystin-LLMeSH
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC49H73N7O12
Average Mass952.1600 Da
Monoisotopic Mass951.53172 Da
IUPAC Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC(C)C)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/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/m0/s1
InChI KeyGLDUYXHQWLQPRR-JKUQGWAOSA-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 aeruginosaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.48ALOGPS
logP2.73ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area278.74 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity253.82 m³·mol⁻¹ChemAxon
Polarizability103.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028659  
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 Compound102580315  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Craig M, McCready TL, Luu HA, Smillie MA, Dubord P, Holmes CF: Identification and characterization of hydrophobic microcystins in Canadian freshwater cyanobacteria. Toxicon. 1993 Dec;31(12):1541-9. doi: 10.1016/0041-0101(93)90338-j. [PubMed:8146867  ]