Np mrd loader

Showing NP-Card for [Gly1,D-Asp3,Dhb7]MC-RR (NP0013811)

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Record Information
Version1.0
Created at2021-01-05 23:07:13 UTC
Updated at2021-07-15 17:15:32 UTC
NP-MRD IDNP0013811
Secondary Accession NumbersNone
Natural Product Identification
Common Name[Gly1,D-Asp3,Dhb7]MC-RR
Provided ByNPAtlasNPAtlas Logo
Description [Gly1,D-Asp3,Dhb7]MC-RR is found in Cyanobacterium. It was first documented in 2015 (PMID: 25675414). Based on a literature review very few articles have been published on (8S,11R,15S,18S,19S,22R)-8,15-bis(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]-19-methyl-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 NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)


  Mrv1652307042106593D          

143144  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)


  Mrv1652307042106593D          

143144  0  0  0  0            999 V2000
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 65138  1  0  0  0  0
 65139  1  0  0  0  0
 66140  1  0  0  0  0
 69141  1  0  0  0  0
 69142  1  0  0  0  0
 70143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013811

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H71N13O12/c1-6-30-41(65)54-25-39(63)57-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(14-10-20-52-46(48)49)42(66)58-31(28(4)40(64)59-34(44(68)69)18-19-37(61)55-30)17-16-26(2)22-27(3)36(72-5)23-29-12-8-7-9-13-29/h6-9,12-13,16-17,22,27-28,31-36H,10-11,14-15,18-21,23-25H2,1-5H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,64)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+,30-6-/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
KRUAITXTWMLKOY-AGFRCYLPSA-N

> <FORMULA>
C47H71N13O12

> <MOLECULAR_WEIGHT>
1010.164

> <EXACT_MASS>
1009.534514778

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
106.6419288165487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-5.946988068810598

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.529672146689385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.927460439354642

> <JCHEM_PKA_STRONGEST_BASIC>
11.133989110469045

> <JCHEM_POLAR_SURFACE_AREA>
416.32999999999987

> <JCHEM_REFRACTIVITY>
264.44950000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-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 NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
   -5.0779   -7.0022   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -5.6443   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -4.6324   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -4.9237   -0.8081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -4.0621   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -3.8805    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -3.3137   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -3.7609   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -4.2854   -0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1899   -5.5717   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -5.7371    1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -6.5931   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -3.3890    0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1917    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -2.1657    2.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -0.8877    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2103   -0.3461    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.1146    0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3671   -0.5559    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.7256    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -1.3579    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.8201    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -1.4872    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -2.0703    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3158   -2.9921    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637   -0.9955    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5256   -1.5140    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -0.4137    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918   -0.1354   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302    0.8800   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218    1.6218    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    1.3783    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8603    0.3441    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799    0.0331    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640    1.1918    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.1658    1.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    2.5241    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    3.3886    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.0868   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4816    3.4819   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    4.5171   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    4.7889   -2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    5.7961   -2.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    7.0543   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    8.0177   -2.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    7.4173   -2.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    4.2560    0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    4.3161    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    5.3360    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    3.2898    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    3.0055    1.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3666    3.0099    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    1.9521    2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    4.1130    2.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    1.7277    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    1.4223   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    0.9808   -1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    1.5257   -1.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2691    1.5091   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    0.2504    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371    0.3063    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6588   -0.8853    1.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8638   -0.8206    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801    0.4541    3.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894   -1.9552    3.9855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    0.6073   -2.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -0.2905   -3.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -0.0067   -4.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -1.5570   -2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -2.0765   -1.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -3.3530   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -3.3534   -1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -6.9255   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -7.5824   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -7.5049   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334   -5.5326   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -5.9381   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.2103   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.3954   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -4.5311   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.9298   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -4.6506   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -7.1222   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -3.6567    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.0045   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.1952    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.4156    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    0.0883   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.5062   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.8979    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -0.3541   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -1.6394    2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.2723    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -2.8851    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.0499   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -2.6747   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -2.6233    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088   -3.3960    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -3.9418    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369   -0.5952   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -1.8964    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362   -2.3069    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816   -0.7069   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    1.0958   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1573    2.4307    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    1.9944    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4132    0.2015    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    1.4056    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    1.0516   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896    1.9945    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    0.8546    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    2.3427   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    2.6095   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.9271   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    5.4575   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.0779   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    3.8700   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    5.1928   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.9655   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.8134   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    7.1686   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    7.9152   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    5.1287    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    2.3147    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    3.5544    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    3.8571    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    4.9827    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    0.9315    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028    2.5918   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494    2.4218   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8543    1.0198    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5349   -2.8020    3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538   -1.9106    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3142    0.6846   -3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -2.3246   -3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -1.4307   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.3887   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
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M  END
Download

PDB for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)

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      -5.078  -7.002  -2.152  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.683  -5.644  -2.066  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.112  -4.632  -1.428  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.851  -4.924  -0.808  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.775  -4.062  -0.575  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.431  -3.881   0.658  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.956  -3.314  -1.543  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.585  -3.761  -1.782  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.273  -4.285  -0.715  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.190  -5.572  -0.119  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.041  -5.737   1.108  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.772  -6.593  -0.828  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.818  -3.389   0.258  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.328  -2.192   0.800  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.022  -2.166   2.060  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.093  -0.888   0.131  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.210  -0.346   0.678  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.179   0.115   0.432  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.367  -0.556   1.077  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.494  -0.726   0.433  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.692  -1.358   0.970  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.699  -1.820   2.363  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.776  -1.487   0.244  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.079  -2.070   0.532  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.316  -2.992   1.631  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.164  -0.996   0.464  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.526  -1.514   0.761  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.553  -0.414   0.640  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.192  -0.135  -0.542  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.130   0.880  -0.656  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.422   1.622   0.452  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.807   1.378   1.655  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.860   0.344   1.743  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.880   0.033   1.369  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.664   1.192   0.649  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.788   1.166   1.337  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.581   2.524   1.042  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.189   3.389   1.767  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.274   3.087  -0.027  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.482   3.482  -1.266  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.533   4.517  -1.064  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.171   4.789  -2.432  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.205   5.796  -2.332  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.920   7.054  -2.156  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.959   8.018  -2.063  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.543   7.417  -2.061  0.00  0.00           N+0
HETATM   47  N   UNK     0      -0.979   4.256   0.473  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.349   4.316   0.803  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.003   5.336   0.394  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.072   3.290   1.580  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.474   3.006   1.031  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.367   3.010   2.204  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.963   1.952   2.515  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.595   4.113   2.997  0.00  0.00           O+0
HETATM   55  N   UNK     0      -4.428   1.728   0.340  0.00  0.00           N+0
HETATM   56  C   UNK     0      -4.778   1.422  -0.959  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.838   0.981  -1.733  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.085   1.526  -1.606  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.269   1.509  -0.654  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.354   0.250   0.156  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.537   0.306   1.090  0.00  0.00           C+0
HETATM   62  N   UNK     0      -8.659  -0.885   1.900  0.00  0.00           N+0
HETATM   63  C   UNK     0      -8.864  -0.821   3.149  0.00  0.00           C+0
HETATM   64  N   UNK     0      -8.980   0.454   3.789  0.00  0.00           N+0
HETATM   65  N   UNK     0      -8.989  -1.955   3.986  0.00  0.00           N+0
HETATM   66  N   UNK     0      -6.297   0.607  -2.707  0.00  0.00           N+0
HETATM   67  C   UNK     0      -5.487  -0.291  -3.357  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.207  -0.007  -4.592  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.844  -1.557  -2.944  0.00  0.00           C+0
HETATM   70  N   UNK     0      -5.304  -2.076  -1.697  0.00  0.00           N+0
HETATM   71  C   UNK     0      -5.816  -3.353  -1.395  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.080  -3.353  -1.045  0.00  0.00           O+0
HETATM   73  H   UNK     0      -3.971  -6.926  -2.210  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.352  -7.582  -1.247  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.435  -7.505  -3.092  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.633  -5.533  -2.559  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.679  -5.938  -0.458  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.071  -2.210  -1.325  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.517  -3.395  -2.528  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.645  -4.531  -2.635  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.023  -2.930  -2.306  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.208  -4.651  -1.303  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.592  -7.122  -0.563  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.783  -3.657   0.691  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.045  -1.004  -0.970  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.853  -1.195   1.038  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.066   0.416   1.444  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.776   0.088  -0.174  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.550   0.506  -0.538  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.276  -0.898   2.087  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.522  -0.354  -0.604  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.739  -1.639   2.911  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.502  -1.272   2.956  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.953  -2.885   2.394  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.636  -1.050  -0.799  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.355  -2.675  -0.456  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.295  -2.623   2.640  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.409  -3.396   1.535  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.687  -3.942   1.582  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.137  -0.595  -0.588  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.616  -1.896   1.805  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.836  -2.307   0.060  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.982  -0.707  -1.434  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.627   1.096  -1.578  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.157   2.431   0.392  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.079   1.994   2.488  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.413   0.202   2.719  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.595   1.406   0.080  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.843   1.052  -0.113  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.390   1.994   1.351  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.656   0.855   2.349  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.038   2.343  -0.372  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.915   2.610  -1.801  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.273   3.927  -1.978  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.130   5.457  -0.660  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.352   4.078  -0.454  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.550   3.870  -2.902  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.407   5.193  -3.148  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.820   7.965  -2.674  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.884   8.813  -1.370  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.907   7.169  -2.844  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.180   7.915  -1.235  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.381   5.129   0.594  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.500   2.315   1.581  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.121   3.554   2.672  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.729   3.857   0.403  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.998   4.983   2.663  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.051   0.932   0.949  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.103   2.592  -2.016  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.349   2.422  -0.063  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.175   1.491  -1.334  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.542  -0.641  -0.519  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.419  -0.011   0.687  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.480   0.393   0.506  0.00  0.00           H+0
HETATM  135  H   UNK     0      -8.500   1.219   1.732  0.00  0.00           H+0
HETATM  136  H   UNK     0      -8.163   0.848   4.306  0.00  0.00           H+0
HETATM  137  H   UNK     0      -9.854   1.020   3.766  0.00  0.00           H+0
HETATM  138  H   UNK     0      -9.535  -2.802   3.792  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.454  -1.911   4.907  0.00  0.00           H+0
HETATM  140  H   UNK     0      -7.314   0.685  -3.064  0.00  0.00           H+0
HETATM  141  H   UNK     0      -4.903  -2.325  -3.784  0.00  0.00           H+0
HETATM  142  H   UNK     0      -3.722  -1.431  -2.857  0.00  0.00           H+0
HETATM  143  H   UNK     0      -5.256  -1.389  -0.882  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76                                                  
CONECT    3    2    4   71                                                  
CONECT    4    3    5   77                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   78   79                                             
CONECT    8    7    9   80   81                                             
CONECT    9    8   10   13   82                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   83                                                       
CONECT   13    9   14   84                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   85                                             
CONECT   17   16   86   87   88                                             
CONECT   18   16   19   36   89                                             
CONECT   19   18   20   90                                                  
CONECT   20   19   21   91                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   92   93   94                                             
CONECT   23   21   24   95                                                  
CONECT   24   23   25   26   96                                             
CONECT   25   24   97   98   99                                             
CONECT   26   24   27   34  100                                             
CONECT   27   26   28  101  102                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30  103                                                  
CONECT   30   29   31  104                                                  
CONECT   31   30   32  105                                                  
CONECT   32   31   33  106                                                  
CONECT   33   32   28  107                                                  
CONECT   34   26   35                                                       
CONECT   35   34  108  109  110                                             
CONECT   36   18   37  111                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47  112                                             
CONECT   40   39   41  113  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43  117  118                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  119  120                                                  
CONECT   46   44  121  122                                                  
CONECT   47   39   48  123                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  124  125                                             
CONECT   51   50   52   55  126                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  127                                                       
CONECT   55   51   56  128                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   66  129                                             
CONECT   59   58   60  130  131                                             
CONECT   60   59   61  132  133                                             
CONECT   61   60   62  134  135                                             
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63  136  137                                                  
CONECT   65   63  138  139                                                  
CONECT   66   58   67  140                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70  141  142                                             
CONECT   70   69   71  143                                                  
CONECT   71   70   72    3                                                  
CONECT   72   71                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    4                                                            
CONECT   78    7                                                            
CONECT   79    7                                                            
CONECT   80    8                                                            
CONECT   81    8                                                            
CONECT   82    9                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   20                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   27                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   35                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   47                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   61                                                            
CONECT  136   64                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   65                                                            
CONECT  140   66                                                            
CONECT  141   69                                                            
CONECT  142   69                                                            
CONECT  143   70                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  288    0
END
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3D PDB for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)

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SMILES for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0013811 ([Gly1,D-Asp3,Dhb7]MC-RR)
InChI=1S/C47H71N13O12/c1-6-30-41(65)54-25-39(63)57-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(14-10-20-52-46(48)49)42(66)58-31(28(4)40(64)59-34(44(68)69)18-19-37(61)55-30)17-16-26(2)22-27(3)36(72-5)23-29-12-8-7-9-13-29/h6-9,12-13,16-17,22,27-28,31-36H,10-11,14-15,18-21,23-25H2,1-5H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,64)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+,30-6-/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(8S,11R,15S,18S,19S,22R)-8,15-Bis(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]-19-methyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H71N13O12
Average Mass1010.1640 Da
Monoisotopic Mass1009.53451 Da
IUPAC Name(2Z,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(2Z,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-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](CCCN=C(N)N)NC(=O)CNC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=CC)C(O)=O
InChI Identifier
InChI=1S/C47H71N13O12/c1-6-30-41(65)54-25-39(63)57-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(14-10-20-52-46(48)49)42(66)58-31(28(4)40(64)59-34(44(68)69)18-19-37(61)55-30)17-16-26(2)22-27(3)36(72-5)23-29-12-8-7-9-13-29/h6-9,12-13,16-17,22,27-28,31-36H,10-11,14-15,18-21,23-25H2,1-5H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,64)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+,30-6?/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
InChI KeyKRUAITXTWMLKOY-AGFRCYLPSA-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
CyanobacteriumNPAtlas
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
logP0.03ALOGPS
logP-5.9ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)11.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area416.33 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity264.45 m³·mol⁻¹ChemAxon
Polarizability106.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027490  
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 Compound146683803  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Puddick J, Prinsep MR, Wood SA, Cary SC, Hamilton DP, Holland PT: Further characterization of glycine-containing microcystins from the McMurdo dry Valleys of Antarctica. Toxins (Basel). 2015 Feb 10;7(2):493-515. doi: 10.3390/toxins7020493. [PubMed:25675414  ]