Np mrd loader

Showing NP-Card for [D-Asp3, (Z)-Dhb7]microcystin-LR (NP0023770)

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Record Information
Version1.0
Created at2021-01-06 08:48:51 UTC
Updated at2021-07-15 17:42:39 UTC
NP-MRD IDNP0023770
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3, (Z)-Dhb7]microcystin-LR
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp3, (Z)-Dhb7]microcystin-LR is found in Oscillatoria and Planktothrix agardhii. It was first documented in 1998 (PMID: 9644085). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)


  Mrv1652307042108203D          

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M  END
Download

3D MOL for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)

     RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)


  Mrv1652307042108203D          

142143  0  0  0  0            999 V2000
   -3.3722   -7.9842   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023770

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
VDTOBYMILGRBLM-LIEPGKHHSA-N

> <FORMULA>
C48H72N10O12

> <MOLECULAR_WEIGHT>
981.162

> <EXACT_MASS>
980.533117798

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
105.71514503115935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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>
1.23

> <JCHEM_LOGP>
-1.8194988146649007

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7143203441628976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.097861286836658

> <JCHEM_PKA_STRONGEST_BASIC>
10.84267605998323

> <JCHEM_POLAR_SURFACE_AREA>
351.9299999999999

> <JCHEM_REFRACTIVITY>
259.4840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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 NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)

     RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
   -3.3722   -7.9842   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -7.1005   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -6.0306   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -5.8199   -2.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -4.6117   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -4.1374   -4.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -3.8471   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -2.3865   -2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -1.6709   -2.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -1.7240   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -2.2215   -4.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.2315   -5.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -2.2712   -2.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.6004   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -2.0759   -1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -0.2867   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5246   -0.7273    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.5212   -0.9349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8175    0.3204    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    0.0582   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.1545    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -0.1094    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.4123    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -0.6478    1.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5006    0.4690    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -2.0092    1.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2006   -2.4617    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529   -1.7417    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -0.7545    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   -0.1122    2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9169   -0.4285    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294   -1.4070    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081   -2.0449    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -2.1837   -0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488   -3.1032   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    1.9215   -1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.6217   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    3.2420   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    2.7817   -0.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912    4.2611   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    5.1031   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    6.5646   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    6.9089   -1.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    7.9987   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    8.2801   -3.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    8.9309   -1.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    2.5663    0.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    2.0793    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    1.8996    2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.7629    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    2.4355    2.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1682    3.2885    3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    3.1433    4.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    4.2547    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    1.5143    2.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    0.3152    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -0.6566    3.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468    0.0870    1.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8742    1.1775    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.4445    1.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8376    2.5809    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710    1.8857    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -1.1283    1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9075   -2.0799    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701   -2.4073   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -2.7575   -0.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6472   -3.0534    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -3.9136   -1.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -5.2625   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -5.9733   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -8.1323   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -7.5659   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -8.9831   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -7.3009   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -6.6905   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -4.0556   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -4.1575   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -2.2617   -4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.8432   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.6040   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -1.6113   -6.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -3.2875   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.1424   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1022    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -1.5327    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.2230    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.1045   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.3913    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -0.0041   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.7422    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -1.0870    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    0.0234    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480   -0.4548   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.4706    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    1.0664    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738    0.1315    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017    1.2196    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -2.7125    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3260   -3.5692    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426   -2.4795    3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   -0.4562    3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2157    0.6608    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8746    0.0766    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450   -1.6958    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -2.8259    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368   -4.0766   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3161   -2.8188   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5359    7.1433   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4604    8.7431   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    9.8218   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.7886    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END
Download

PDB for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-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      -3.372  -7.984  -1.363  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.495  -7.101  -0.949  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.910  -6.031  -1.671  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.177  -5.820  -2.866  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.635  -4.612  -3.377  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.128  -4.137  -4.459  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.512  -3.847  -2.734  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.638  -2.386  -2.979  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.312  -1.671  -2.938  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.727  -1.724  -4.311  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.411  -2.221  -4.527  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.400  -1.232  -5.418  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.353  -2.271  -2.040  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.725  -1.600  -1.420  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.890  -2.076  -1.439  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.593  -0.287  -0.693  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.525  -0.727   0.778  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.808   0.521  -0.935  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.817   0.320   0.170  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.070   0.058  -0.088  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.126  -0.155   0.889  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.947  -0.109   2.356  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.355  -0.412   0.419  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.517  -0.648   1.360  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.501   0.469   1.059  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.070  -2.009   1.126  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.201  -2.462   1.944  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.453  -1.742   1.938  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.743  -0.755   2.851  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.959  -0.112   2.784  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.917  -0.429   1.815  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.629  -1.407   0.909  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.408  -2.045   0.985  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.218  -2.184  -0.242  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.349  -3.103  -0.786  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.604   1.922  -1.227  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.440   2.622  -1.499  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.361   3.242  -2.623  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.780   2.782  -0.675  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.191   4.261  -0.787  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.038   5.103  -0.257  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.390   6.565  -0.338  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.644   6.909  -1.716  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.247   7.999  -2.236  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.525   8.280  -3.586  0.00  0.00           N+0
HETATM   46  N   UNK     0       0.477   8.931  -1.457  0.00  0.00           N+0
HETATM   47  N   UNK     0      -0.553   2.566   0.728  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.538   2.079   1.624  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.202   1.900   2.823  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.939   1.763   1.258  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.954   2.436   2.156  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.168   3.289   3.111  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.253   3.143   4.351  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.334   4.255   2.613  0.00  0.00           O+0
HETATM   55  N   UNK     0      -4.745   1.514   2.915  0.00  0.00           N+0
HETATM   56  C   UNK     0      -5.330   0.315   2.461  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.308  -0.657   3.299  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.947   0.087   1.146  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.874   1.178   0.680  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.051   1.444   1.539  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.838   2.581   0.868  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.771   1.886   2.935  0.00  0.00           C+0
HETATM   63  N   UNK     0      -6.763  -1.128   1.210  0.00  0.00           N+0
HETATM   64  C   UNK     0      -6.907  -2.080   0.184  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.070  -2.407  -0.156  0.00  0.00           O+0
HETATM   66  C   UNK     0      -5.807  -2.757  -0.561  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.647  -3.053   0.350  0.00  0.00           C+0
HETATM   68  N   UNK     0      -6.342  -3.914  -1.248  0.00  0.00           N+0
HETATM   69  C   UNK     0      -6.048  -5.263  -1.174  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.955  -5.973  -0.546  0.00  0.00           O+0
HETATM   71  H   UNK     0      -2.763  -8.132  -0.422  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.760  -7.566  -2.159  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.809  -8.983  -1.572  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.035  -7.301  -0.021  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.986  -6.691  -3.502  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.415  -4.056  -1.661  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.562  -4.157  -3.283  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.037  -2.262  -4.030  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.349  -1.843  -2.348  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.501  -0.604  -2.700  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.258  -1.611  -6.357  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.460  -3.288  -1.830  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.348   0.142  -1.030  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.544   0.102   1.478  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.256  -1.533   0.990  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.484  -1.223   0.879  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.321   0.105  -1.858  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.522   0.391   1.205  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.335  -0.004  -1.149  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.514   0.742   2.766  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.243  -1.087   2.792  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.884   0.023   2.605  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.548  -0.455  -0.637  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.132  -0.471   2.364  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.724   1.066   1.970  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.374   0.132   0.495  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.002   1.220   0.377  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.217  -2.712   1.403  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.326  -3.569   1.730  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.843  -2.479   3.023  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.033  -0.456   3.640  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.216   0.661   3.481  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.875   0.077   1.762  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.345  -1.696   0.126  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.230  -2.826   0.229  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.537  -4.077  -0.300  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.302  -3.100  -1.870  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.316  -2.819  -0.423  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.516   2.482  -1.233  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.573   2.178  -1.118  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.042   4.409  -0.106  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.399   4.536  -1.828  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.884   4.958  -0.857  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.195   4.852   0.784  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.199   6.850   0.351  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.536   7.143  -0.046  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.521   8.361  -3.878  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.191   8.415  -4.316  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.460   8.743  -1.140  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.001   9.822  -1.203  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.405   2.789   1.095  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.018   0.656   1.298  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.140   2.127   0.218  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.571   3.172   1.589  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.952   5.014   3.177  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.932   1.734   3.942  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.136   0.008   0.396  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.377   2.122   0.432  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.283   0.805  -0.307  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.769   0.598   1.603  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.919   2.430   0.968  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.584   3.552   1.295  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.616   2.626  -0.225  0.00  0.00           H+0
HETATM  134  H   UNK     0      -7.414   1.089   3.599  0.00  0.00           H+0
HETATM  135  H   UNK     0      -7.191   2.836   2.990  0.00  0.00           H+0
HETATM  136  H   UNK     0      -8.776   2.178   3.372  0.00  0.00           H+0
HETATM  137  H   UNK     0      -7.271  -1.238   2.142  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.470  -2.010  -1.318  0.00  0.00           H+0
HETATM  139  H   UNK     0      -3.714  -2.773  -0.175  0.00  0.00           H+0
HETATM  140  H   UNK     0      -4.618  -4.062   0.760  0.00  0.00           H+0
HETATM  141  H   UNK     0      -4.734  -2.324   1.188  0.00  0.00           H+0
HETATM  142  H   UNK     0      -7.132  -3.625  -1.924  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3   74                                                  
CONECT    3    2    4   69                                                  
CONECT    4    3    5   75                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   13   80                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   81                                                       
CONECT   13    9   14   82                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   83                                             
CONECT   17   16   84   85   86                                             
CONECT   18   16   19   36   87                                             
CONECT   19   18   20   88                                                  
CONECT   20   19   21   89                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   90   91   92                                             
CONECT   23   21   24   93                                                  
CONECT   24   23   25   26   94                                             
CONECT   25   24   95   96   97                                             
CONECT   26   24   27   34   98                                             
CONECT   27   26   28   99  100                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30  101                                                  
CONECT   30   29   31  102                                                  
CONECT   31   30   32  103                                                  
CONECT   32   31   33  104                                                  
CONECT   33   32   28  105                                                  
CONECT   34   26   35                                                       
CONECT   35   34  106  107  108                                             
CONECT   36   18   37  109                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   41   43  115  116                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  117  118                                                  
CONECT   46   44  119  120                                                  
CONECT   47   39   48  121                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  122  123                                             
CONECT   51   50   52   55  124                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  125                                                       
CONECT   55   51   56  126                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63  127                                             
CONECT   59   58   60  128  129                                             
CONECT   60   59   61   62  130                                             
CONECT   61   60  131  132  133                                             
CONECT   62   60  134  135  136                                             
CONECT   63   58   64  137                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68  138                                             
CONECT   67   66  139  140  141                                             
CONECT   68   66   69  142                                                  
CONECT   69   68   70    3                                                  
CONECT   70   69                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    4                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   27                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   59                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   62                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   67                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  286    0
END
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3D PDB for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)

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SMILES for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0023770 ([D-Asp3, (Z)-Dhb7]microcystin-LR)
InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC48H72N10O12
Average Mass981.1620 Da
Monoisotopic Mass980.53312 Da
IUPAC Name(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)\C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=C\C)C(O)=O
InChI Identifier
InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChI KeyVDTOBYMILGRBLM-LIEPGKHHSA-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
OscillatoriaNPAtlas
Planktothrix agardhiiLOTUS Database
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
logP1.23ALOGPS
logP-1.8ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area351.93 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity259.48 m³·mol⁻¹ChemAxon
Polarizability105.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012205  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10269494  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21635774  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sano T, Beattie KA, Codd GA, Kaya K: Two (Z)-dehydrobutyrine-containing microcystins from a hepatotoxic bloom of Oscillatoria agardhii from Soulseat Loch, Scotland. J Nat Prod. 1998 Jun 26;61(6):851-3. doi: 10.1021/np980047m. [PubMed:9644085  ]