Hmdb loader

Showing metabocard for Microcystin-LR (HMDB0254706)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:05:43 UTC
Update Date2021-09-26 23:08:52 UTC
HMDB IDHMDB0254706
Secondary Accession NumbersNone
Metabolite Identification
Common NameMicrocystin-LR
DescriptionMicrocystin-LR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Microcystin-LR is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Microcystin-LR. This compound has been identified in human blood as reported by (PMID: 31557052 ). Microcystin-lr is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Microcystin-LR is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254706 (Microcystin-LR)

  Mrv0541 02241205442D          

 71 72  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0254706 (Microcystin-LR)

HMDB0254706
     RDKit          3D
Microcystin-LR
145146  0  0  0  0  0  0  0  0999 V2000
   -4.2465    5.8194   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    4.6507   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187    3.6401   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    3.3831   -2.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    2.9391   -1.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0254706 (Microcystin-LR)

  Mrv0541 02241205442D          

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M  END
> <DATABASE_ID>
HMDB0254706

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(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)

> <INCHI_KEY>
ZYZCGGRZINLQBL-UHFFFAOYSA-N

> <FORMULA>
C49H74N10O12

> <MOLECULAR_WEIGHT>
995.1717

> <EXACT_MASS>
994.548767882

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43855309588159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-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>
1.47

> <JCHEM_LOGP>
-1.442433084783547

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7340386064468647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1110391899155445

> <JCHEM_PKA_STRONGEST_BASIC>
10.82299992432528

> <JCHEM_POLAR_SURFACE_AREA>
343.14

> <JCHEM_REFRACTIVITY>
263.2817000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-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 HMDB0254706 (Microcystin-LR)

HMDB0254706
     RDKit          3D
Microcystin-LR
145146  0  0  0  0  0  0  0  0999 V2000
   -4.2465    5.8194   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    4.6507   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187    3.6401   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    3.3831   -2.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    2.9391   -1.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094    2.9793   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    4.3797   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618    1.9648    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9378    2.3978    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    0.6538    0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.4154   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769   -0.4143   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7060   -0.5124   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7222   -0.4871   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1702    0.5175   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.8005   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -0.2166   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119   -1.7894   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -2.3344    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -3.7247    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -4.2387   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666   -4.4193    1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -2.3037    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.6833    1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -1.5488   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.4334   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.9098   -1.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -2.0964   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -3.5025   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -3.7494   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -5.1721   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -5.4391   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -5.7240    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -5.4972    1.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -6.3579   -0.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.0837   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.3078   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.0194   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.0569    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.8277   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    0.2654   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.1216   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    2.6181   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453    0.7984   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475   -0.4586   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424   -1.7337   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -0.3073   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -1.6040   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070   -1.5251    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255   -1.9200    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   -1.8500    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149   -1.3828    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059   -0.9830    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9107   -1.0489   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.7674   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.7657    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.6648    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -0.1768    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    2.1037    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    2.8884    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    2.7280    1.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.5470    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.4312   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    4.1760   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.4668   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    2.9229    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    2.3880    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    3.3205    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    3.0181    2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    4.5086    0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    5.6954    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    5.9421   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    6.5812   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    2.2852   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4645    2.8147   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327    5.0955   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7960    4.6298   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320    4.3753    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    0.3993    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3246   -1.3803   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455    0.4183   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684   -1.3304   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8398   -1.5318   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8890    0.6067   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6599   -0.8823   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3252   -1.0223   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7574    0.4307    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2824    0.2892    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1989    1.5530   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -2.1973   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712   -1.6834    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -4.0187    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -3.3592    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.2290    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.9286    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.4718    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -2.0604   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.0198    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.7184   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -4.2070   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -3.0486   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -3.7304    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -5.2112   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -5.8867   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -5.2317    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -5.6051    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -7.1675   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -6.0216   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    1.0022   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.9534    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.8908   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -0.7741   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    2.7345   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    3.0030   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    3.1553   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904    1.6548   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -0.5818   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -1.9902   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -1.8812   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -2.5817   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.0806    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   -2.4450   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329   -1.8422   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108   -2.2904    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519   -2.1622    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   -1.3025    2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   -0.6065    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692   -0.7442   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    2.1770    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.3445    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.5904   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.5112    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.0053    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.2469    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -0.0947    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    3.4480    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.5358    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.6233   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.4943    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    4.0204    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.3849    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    2.3053   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    6.2489    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    5.3320    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    6.3650    0.9169 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
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
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 23 25  1  0
 25 26  2  0
 25 27  1  0
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 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  2  0
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 39 40  1  0
 40 41  2  3
 41 42  1  0
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 49 50  2  0
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 51 52  2  0
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 70  2  1  0
 54 49  1  0
  1 72  1  0
  1 73  1  0
  5 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  7 78  1  0
 10 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 14 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 15 89  1  0
 18 90  1  0
 19 91  1  0
 22 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 24 96  1  0
 27 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 41112  1  0
 43113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 45117  1  0
 46118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 50124  1  0
 51125  1  0
 52126  1  0
 53127  1  0
 54128  1  0
 56129  1  0
 56130  1  0
 56131  1  0
 57132  1  0
 58133  1  0
 58134  1  0
 58135  1  0
 61136  1  0
 62137  1  0
 65138  1  0
 66139  1  0
 66140  1  0
 67141  1  0
 67142  1  0
 71143  1  0
 71144  1  0
 71145  1  0
M  END
Download

PDB for HMDB0254706 (Microcystin-LR)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.897   7.715   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.563   6.945   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.229   7.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.896   6.945   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.896   5.405   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.562   4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.562   3.095   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.896   2.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.229   3.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.229   4.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.229   9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.896  10.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.563  10.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.563  11.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.897  12.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.229  12.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.229  13.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.563  14.645   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -11.837  13.130   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -13.363  12.922   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.092  11.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.032  14.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.111  13.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.602  13.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.681  12.497   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -19.172  12.882   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -19.584  14.366   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -21.075  14.752   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -18.505  15.465   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -15.563  15.014   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -15.770  16.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.553  17.483   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -17.196  17.123   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.413  16.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.404  18.649   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -18.829  19.232   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -19.037  20.758   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.819  21.701   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -20.462  21.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.680  20.398   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -23.105  20.981   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.313  22.507   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.323  20.038   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -20.670  22.867   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0     -19.453  23.810   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -18.027  23.227   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -19.660  25.336   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.086  25.918   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -18.443  26.279   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -17.017  25.695   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -15.800  26.638   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -16.810  24.170   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -17.240  22.691   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0     -15.384  23.587   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0     -14.167  24.529   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.176  22.061   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -16.394  21.118   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -13.751  21.478   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.543  19.952   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.118  19.369   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0     -11.910  17.843   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -10.485  17.260   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.267  18.203   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.277  15.734   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.839  15.182   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.900  20.312   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.475  19.729   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -11.108  21.838   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -18.621  17.706   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -20.047  18.289   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -19.350  16.349   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   64                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   69                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   18   65                                                  
CONECT   65   64                                                            
CONECT   66   60   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   35   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END
Download

3D PDB for HMDB0254706 (Microcystin-LR)

COMPND    HMDB0254706
HETATM    1  C1  UNL     1      -4.247   5.819  -1.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.742   4.651  -0.861  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.219   3.640  -1.793  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.372   3.383  -2.754  1.00  0.00           O  
HETATM    5  N1  UNL     1      -6.442   2.939  -1.777  1.00  0.00           N  
HETATM    6  C4  UNL     1      -7.509   2.979  -0.839  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.715   4.380  -0.260  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.462   1.965   0.239  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.938   2.398   1.364  1.00  0.00           O  
HETATM   10  N2  UNL     1      -6.992   0.654   0.212  1.00  0.00           N  
HETATM   11  C7  UNL     1      -7.165  -0.415  -0.716  1.00  0.00           C  
HETATM   12  C8  UNL     1      -8.377  -0.414  -1.573  1.00  0.00           C  
HETATM   13  C9  UNL     1      -9.706  -0.512  -0.958  1.00  0.00           C  
HETATM   14  C10 UNL     1     -10.722  -0.487  -2.129  1.00  0.00           C  
HETATM   15  C11 UNL     1     -10.170   0.517  -0.008  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.949  -0.800  -1.484  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.705  -0.217  -2.574  1.00  0.00           O  
HETATM   18  N3  UNL     1      -5.012  -1.789  -1.101  1.00  0.00           N  
HETATM   19  C13 UNL     1      -4.873  -2.334   0.228  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.388  -3.725   0.311  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.844  -4.239  -0.734  1.00  0.00           O  
HETATM   22  O5  UNL     1      -5.367  -4.419   1.479  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.380  -2.304   0.620  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.188  -1.683   1.982  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.684  -1.549  -0.446  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.246  -0.433  -0.755  1.00  0.00           O  
HETATM   27  N4  UNL     1      -1.520  -1.910  -1.131  1.00  0.00           N  
HETATM   28  C18 UNL     1      -0.182  -2.096  -0.535  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.309  -3.503  -0.838  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.678  -3.749  -0.242  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.129  -5.172  -0.559  1.00  0.00           C  
HETATM   32  N5  UNL     1       3.347  -5.439  -0.047  1.00  0.00           N  
HETATM   33  C22 UNL     1       4.455  -5.724   0.286  1.00  0.00           C  
HETATM   34  N6  UNL     1       5.019  -5.497   1.618  1.00  0.00           N  
HETATM   35  N7  UNL     1       5.435  -6.358  -0.595  1.00  0.00           N  
HETATM   36  C23 UNL     1       0.673  -1.084  -1.191  1.00  0.00           C  
HETATM   37  O7  UNL     1       0.848  -1.308  -2.461  1.00  0.00           O  
HETATM   38  N8  UNL     1       1.258   0.019  -0.585  1.00  0.00           N  
HETATM   39  C24 UNL     1       2.280   0.057   0.398  1.00  0.00           C  
HETATM   40  C25 UNL     1       3.466   0.828  -0.162  1.00  0.00           C  
HETATM   41  C26 UNL     1       4.624   0.265  -0.464  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.666   1.122  -0.992  1.00  0.00           C  
HETATM   43  C28 UNL     1       5.298   2.618  -1.133  1.00  0.00           C  
HETATM   44  C29 UNL     1       6.845   0.798  -1.353  1.00  0.00           C  
HETATM   45  C30 UNL     1       7.547  -0.459  -1.378  1.00  0.00           C  
HETATM   46  C31 UNL     1       6.842  -1.734  -1.135  1.00  0.00           C  
HETATM   47  C32 UNL     1       8.760  -0.307  -0.445  1.00  0.00           C  
HETATM   48  C33 UNL     1       9.523  -1.604  -0.464  1.00  0.00           C  
HETATM   49  C34 UNL     1      10.707  -1.525   0.399  1.00  0.00           C  
HETATM   50  C35 UNL     1      10.626  -1.920   1.712  1.00  0.00           C  
HETATM   51  C36 UNL     1      11.729  -1.850   2.550  1.00  0.00           C  
HETATM   52  C37 UNL     1      12.915  -1.383   2.067  1.00  0.00           C  
HETATM   53  C38 UNL     1      13.006  -0.983   0.746  1.00  0.00           C  
HETATM   54  C39 UNL     1      11.911  -1.049  -0.098  1.00  0.00           C  
HETATM   55  O8  UNL     1       9.542   0.767  -0.839  1.00  0.00           O  
HETATM   56  C40 UNL     1       9.596   1.766   0.132  1.00  0.00           C  
HETATM   57  C41 UNL     1       1.903   0.665   1.730  1.00  0.00           C  
HETATM   58  C42 UNL     1       0.888  -0.177   2.422  1.00  0.00           C  
HETATM   59  C43 UNL     1       1.585   2.104   1.681  1.00  0.00           C  
HETATM   60  O9  UNL     1       2.604   2.888   1.603  1.00  0.00           O  
HETATM   61  N9  UNL     1       0.336   2.728   1.711  1.00  0.00           N  
HETATM   62  C44 UNL     1      -0.790   2.547   0.817  1.00  0.00           C  
HETATM   63  C45 UNL     1      -0.663   3.431  -0.374  1.00  0.00           C  
HETATM   64  O10 UNL     1       0.337   4.176  -0.452  1.00  0.00           O  
HETATM   65  O11 UNL     1      -1.594   3.467  -1.392  1.00  0.00           O  
HETATM   66  C46 UNL     1      -2.083   2.923   1.523  1.00  0.00           C  
HETATM   67  C47 UNL     1      -3.314   2.388   0.852  1.00  0.00           C  
HETATM   68  C48 UNL     1      -4.428   3.320   1.266  1.00  0.00           C  
HETATM   69  O12 UNL     1      -5.094   3.018   2.268  1.00  0.00           O  
HETATM   70  N10 UNL     1      -4.734   4.509   0.565  1.00  0.00           N  
HETATM   71  C49 UNL     1      -5.051   5.695   1.379  1.00  0.00           C  
HETATM   72  H1  UNL     1      -4.231   5.942  -2.397  1.00  0.00           H  
HETATM   73  H2  UNL     1      -3.891   6.581  -0.655  1.00  0.00           H  
HETATM   74  H3  UNL     1      -6.566   2.285  -2.632  1.00  0.00           H  
HETATM   75  H4  UNL     1      -8.465   2.815  -1.459  1.00  0.00           H  
HETATM   76  H5  UNL     1      -7.133   5.096  -0.831  1.00  0.00           H  
HETATM   77  H6  UNL     1      -8.796   4.630  -0.354  1.00  0.00           H  
HETATM   78  H7  UNL     1      -7.532   4.375   0.839  1.00  0.00           H  
HETATM   79  H8  UNL     1      -6.376   0.399   1.063  1.00  0.00           H  
HETATM   80  H9  UNL     1      -7.325  -1.380  -0.064  1.00  0.00           H  
HETATM   81  H10 UNL     1      -8.346   0.418  -2.324  1.00  0.00           H  
HETATM   82  H11 UNL     1      -8.268  -1.330  -2.239  1.00  0.00           H  
HETATM   83  H12 UNL     1      -9.840  -1.532  -0.496  1.00  0.00           H  
HETATM   84  H13 UNL     1     -10.889   0.607  -2.331  1.00  0.00           H  
HETATM   85  H14 UNL     1     -11.660  -0.882  -1.724  1.00  0.00           H  
HETATM   86  H15 UNL     1     -10.325  -1.022  -2.991  1.00  0.00           H  
HETATM   87  H16 UNL     1      -9.757   0.431   1.015  1.00  0.00           H  
HETATM   88  H17 UNL     1     -11.282   0.289   0.161  1.00  0.00           H  
HETATM   89  H18 UNL     1     -10.199   1.553  -0.390  1.00  0.00           H  
HETATM   90  H19 UNL     1      -4.329  -2.197  -1.827  1.00  0.00           H  
HETATM   91  H20 UNL     1      -5.371  -1.683   0.963  1.00  0.00           H  
HETATM   92  H21 UNL     1      -5.318  -4.019   2.411  1.00  0.00           H  
HETATM   93  H22 UNL     1      -3.050  -3.359   0.714  1.00  0.00           H  
HETATM   94  H23 UNL     1      -2.192  -1.229   2.042  1.00  0.00           H  
HETATM   95  H24 UNL     1      -3.974  -0.929   2.170  1.00  0.00           H  
HETATM   96  H25 UNL     1      -3.347  -2.472   2.759  1.00  0.00           H  
HETATM   97  H26 UNL     1      -1.562  -2.060  -2.186  1.00  0.00           H  
HETATM   98  H27 UNL     1      -0.192  -2.020   0.558  1.00  0.00           H  
HETATM   99  H28 UNL     1       0.277  -3.718  -1.919  1.00  0.00           H  
HETATM  100  H29 UNL     1      -0.395  -4.207  -0.355  1.00  0.00           H  
HETATM  101  H30 UNL     1       2.442  -3.049  -0.582  1.00  0.00           H  
HETATM  102  H31 UNL     1       1.551  -3.730   0.871  1.00  0.00           H  
HETATM  103  H32 UNL     1       2.146  -5.211  -1.700  1.00  0.00           H  
HETATM  104  H33 UNL     1       1.318  -5.887  -0.210  1.00  0.00           H  
HETATM  105  H34 UNL     1       6.017  -5.232   1.735  1.00  0.00           H  
HETATM  106  H35 UNL     1       4.407  -5.605   2.452  1.00  0.00           H  
HETATM  107  H36 UNL     1       5.118  -7.168  -1.137  1.00  0.00           H  
HETATM  108  H37 UNL     1       6.406  -6.022  -0.681  1.00  0.00           H  
HETATM  109  H38 UNL     1       0.924   1.002  -0.912  1.00  0.00           H  
HETATM  110  H39 UNL     1       2.666  -0.953   0.604  1.00  0.00           H  
HETATM  111  H40 UNL     1       3.348   1.891  -0.326  1.00  0.00           H  
HETATM  112  H41 UNL     1       4.694  -0.774  -0.284  1.00  0.00           H  
HETATM  113  H42 UNL     1       4.446   2.734  -1.808  1.00  0.00           H  
HETATM  114  H43 UNL     1       5.037   3.003  -0.128  1.00  0.00           H  
HETATM  115  H44 UNL     1       6.164   3.155  -1.502  1.00  0.00           H  
HETATM  116  H45 UNL     1       7.490   1.655  -1.735  1.00  0.00           H  
HETATM  117  H46 UNL     1       7.995  -0.582  -2.439  1.00  0.00           H  
HETATM  118  H47 UNL     1       6.614  -1.990  -0.104  1.00  0.00           H  
HETATM  119  H48 UNL     1       5.943  -1.881  -1.781  1.00  0.00           H  
HETATM  120  H49 UNL     1       7.524  -2.582  -1.535  1.00  0.00           H  
HETATM  121  H50 UNL     1       8.369  -0.081   0.569  1.00  0.00           H  
HETATM  122  H51 UNL     1       8.895  -2.445  -0.068  1.00  0.00           H  
HETATM  123  H52 UNL     1       9.733  -1.842  -1.521  1.00  0.00           H  
HETATM  124  H53 UNL     1       9.711  -2.290   2.110  1.00  0.00           H  
HETATM  125  H54 UNL     1      11.652  -2.162   3.569  1.00  0.00           H  
HETATM  126  H55 UNL     1      13.816  -1.303   2.666  1.00  0.00           H  
HETATM  127  H56 UNL     1      13.927  -0.607   0.324  1.00  0.00           H  
HETATM  128  H57 UNL     1      11.969  -0.744  -1.111  1.00  0.00           H  
HETATM  129  H58 UNL     1       8.587   2.177   0.379  1.00  0.00           H  
HETATM  130  H59 UNL     1      10.025   1.345   1.061  1.00  0.00           H  
HETATM  131  H60 UNL     1      10.245   2.590  -0.258  1.00  0.00           H  
HETATM  132  H61 UNL     1       2.861   0.511   2.353  1.00  0.00           H  
HETATM  133  H62 UNL     1       0.854   0.005   3.521  1.00  0.00           H  
HETATM  134  H63 UNL     1       1.213  -1.247   2.334  1.00  0.00           H  
HETATM  135  H64 UNL     1      -0.084  -0.095   1.940  1.00  0.00           H  
HETATM  136  H65 UNL     1       0.162   3.448   2.488  1.00  0.00           H  
HETATM  137  H66 UNL     1      -0.934   1.536   0.443  1.00  0.00           H  
HETATM  138  H67 UNL     1      -1.356   3.623  -2.370  1.00  0.00           H  
HETATM  139  H68 UNL     1      -2.057   2.494   2.563  1.00  0.00           H  
HETATM  140  H69 UNL     1      -2.134   4.020   1.524  1.00  0.00           H  
HETATM  141  H70 UNL     1      -3.525   1.385   1.269  1.00  0.00           H  
HETATM  142  H71 UNL     1      -3.246   2.305  -0.240  1.00  0.00           H  
HETATM  143  H72 UNL     1      -4.128   6.249   1.662  1.00  0.00           H  
HETATM  144  H73 UNL     1      -5.520   5.332   2.327  1.00  0.00           H  
HETATM  145  H74 UNL     1      -5.770   6.365   0.917  1.00  0.00           H  
CONECT    1    2    2   72   73
CONECT    2    3   70
CONECT    3    4    4    5
CONECT    5    6   74
CONECT    6    7    8   75
CONECT    7   76   77   78
CONECT    8    9    9   10
CONECT   10   11   79
CONECT   11   12   16   80
CONECT   12   13   81   82
CONECT   13   14   15   83
CONECT   14   84   85   86
CONECT   15   87   88   89
CONECT   16   17   17   18
CONECT   18   19   90
CONECT   19   20   23   91
CONECT   20   21   21   22
CONECT   22   92
CONECT   23   24   25   93
CONECT   24   94   95   96
CONECT   25   26   26   27
CONECT   27   28   97
CONECT   28   29   36   98
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  105  106
CONECT   35  107  108
CONECT   36   37   37   38
CONECT   38   39  109
CONECT   39   40   57  110
CONECT   40   41   41  111
CONECT   41   42  112
CONECT   42   43   44   44
CONECT   43  113  114  115
CONECT   44   45  116
CONECT   45   46   47  117
CONECT   46  118  119  120
CONECT   47   48   55  121
CONECT   48   49  122  123
CONECT   49   50   50   54
CONECT   50   51  124
CONECT   51   52   52  125
CONECT   52   53  126
CONECT   53   54   54  127
CONECT   54  128
CONECT   55   56
CONECT   56  129  130  131
CONECT   57   58   59  132
CONECT   58  133  134  135
CONECT   59   60   60   61
CONECT   61   62  136
CONECT   62   63   66  137
CONECT   63   64   64   65
CONECT   65  138
CONECT   66   67  139  140
CONECT   67   68  141  142
CONECT   68   69   69   70
CONECT   70   71
CONECT   71  143  144  145
END
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SMILES for HMDB0254706 (Microcystin-LR)

COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O
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INCHI for HMDB0254706 (Microcystin-LR)

InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(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)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC49H74N10O12
Average Molecular Weight995.1717
Monoisotopic Molecular Weight994.548767882
IUPAC Name15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-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 Name15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-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
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(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)
InChI KeyZYZCGGRZINLQBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Cyclic hybrid peptide
  • Alpha-oligopeptide
  • Macrolactam
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2831283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMicrocystin-LR
METLIN IDNot Available
PubChem Compound3595220
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]