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Showing NP-Card for Micropeptin HU975 (NP0008641)

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Record Information
Version2.0
Created at2020-12-09 06:11:08 UTC
Updated at2021-07-15 17:01:00 UTC
NP-MRD IDNP0008641
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HU975
Provided ByNPAtlasNPAtlas Logo
DescriptionMicropeptin HU975 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Micropeptin HU975 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Micropeptin HU975.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008641 (Micropeptin HU975)


  Mrv1652307012119573D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008641 (Micropeptin HU975)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    2.7960    3.9716    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    4.1504    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.9650    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5523    3.3169   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.7285   -0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399    1.5071   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.7178   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.2032   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.1272   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0889    0.5583   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -0.9032    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008641 (Micropeptin HU975)


  Mrv1652307012119573D          

128130  0  0  0  0            999 V2000
    2.7960    3.9716    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    4.1504    1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2152    2.9650    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5523    3.3169   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.7285   -0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399    1.5071   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.7178   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.2032   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.1272   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.9115   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1605   -1.8954   -0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4998   -1.3971   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -0.9069   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -0.4236   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -0.4187   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065    0.0713    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889    0.5583   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -0.9032    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -0.8955    2.5850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -1.3833    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.7433    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.3155    1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.8719    1.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -2.8666    1.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6694   -4.1656    2.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6642   -5.2179    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -4.0496    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.4922    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.6197    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -3.0807    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.9746   -0.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7907   -2.2723   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -2.4145   -0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9566   -3.5469    0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -3.4872    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -2.4397    2.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.6072    1.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4923   -5.7245    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   -4.2678    1.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1144   -5.3163    1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679   -4.9583    1.0260 S   0  0  1  0  0  6  0  0  0  0  0  0
   -9.6177   -4.6690   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5306   -6.1861    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3287   -3.6486    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8565   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -2.7737   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -0.5438   -1.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.6662   -1.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6367    1.6995   -2.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0094    2.1781   -2.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3959    2.8240   -1.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026    3.9656   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    4.9332   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    6.0809    0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    4.8204    0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.2333   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    0.9399    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    2.1561   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.9699   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0070    2.7219   -2.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1503    4.1901   -1.6591 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4964    4.3978   -0.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4834    5.4760   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    3.1017   -0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    2.4840    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    2.2228    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    2.8741    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.3729    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    4.3750    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.1075    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    4.2728    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    2.0556    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    3.8717    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    2.3714   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    3.9689   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    3.5901   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.2305   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.3488   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.0322   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.5808   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.7456    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -2.3310   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -0.8801   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -0.0400   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1027    0.8859   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808   -0.2720   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    1.4137   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -1.7550    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.9782    2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -2.9996    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -4.4979    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -5.2688    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -5.0161    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -6.2023    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -3.4841    3.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -3.6072    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -5.1009    4.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -4.0361   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.8391   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -2.9765   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.4191   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.7141    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -4.4045   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -4.9218    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -5.5731   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -3.3567    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141   -4.0356    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2978   -3.6346    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -0.4185   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.4649   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9951    2.3447   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0644    4.7649   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    4.5741   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    5.6099    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H62ClN9O15S/c1-8-20(4)32-38(58)49(6)26(17-22-11-13-28(63-7)23(41)16-22)34(54)47-30(19(2)3)39(59)65-21(5)31(48-35(55)27(51)18-64-66(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(32)37(25)57/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1

> <INCHI_KEY>
MYVJMUMDWRYBGD-PFHMNZNFSA-N

> <FORMULA>
C40H62ClN9O15S

> <MOLECULAR_WEIGHT>
976.49

> <EXACT_MASS>
975.3774612

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.96346202686036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.7790880800807358

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.661617162844507

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.883475221341512

> <JCHEM_PKA_STRONGEST_BASIC>
11.286079708685195

> <JCHEM_POLAR_SURFACE_AREA>
361.00999999999993

> <JCHEM_REFRACTIVITY>
231.96830000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008641 (Micropeptin HU975)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    2.7960    3.9716    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    4.1504    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.9650    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5523    3.3169   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.7285   -0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399    1.5071   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.7178   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.2032   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.1272   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.9115   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1605   -1.8954   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -1.3971   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -0.9069   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -0.4236   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -0.4187   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065    0.0713    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889    0.5583   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -0.9032    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -0.8955    2.5850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008641 (Micropeptin HU975)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.796   3.972   2.449  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.956   4.150   1.545  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.215   2.965   0.704  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.552   3.317  -0.098  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.242   2.728  -0.399  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.540   1.507  -1.198  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.500   1.718  -2.077  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.058   0.203  -1.250  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.463  -0.127  -2.613  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.020  -0.912  -0.360  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.160  -1.895  -0.550  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.500  -1.397  -0.368  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.220  -0.907  -1.437  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.508  -0.424  -1.300  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.114  -0.419  -0.075  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.406   0.071   0.034  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.089   0.558  -1.100  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.413  -0.903   1.005  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       8.197  -0.896   2.585  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       6.129  -1.383   0.858  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.651  -0.743   1.037  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.627   0.316   1.710  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.244  -1.872   1.861  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.284  -2.867   1.463  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.669  -4.166   2.158  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.664  -5.218   1.750  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.675  -4.050   3.642  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.102  -2.492   1.880  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.160  -1.620   2.812  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.151  -3.081   1.266  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.666  -2.975  -0.010  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.791  -2.272  -1.019  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.047  -2.414  -0.010  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.957  -3.547   0.302  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.909  -3.487   1.343  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.985  -2.440   2.026  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.825  -4.607   1.663  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.492  -5.724   0.876  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.257  -4.268   1.259  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.114  -5.316   1.500  0.00  0.00           O+0
HETATM   41  S   UNK     0      -9.668  -4.958   1.026  0.00  0.00           S+0
HETATM   42  O   UNK     0      -9.618  -4.669  -0.456  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.531  -6.186   1.203  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.329  -3.649   1.804  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.487  -1.857  -1.316  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.567  -2.774  -2.227  0.00  0.00           O+0
HETATM   47  N   UNK     0      -3.810  -0.544  -1.658  0.00  0.00           N+0
HETATM   48  C   UNK     0      -3.079   0.666  -1.690  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.637   1.700  -2.612  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.009   2.178  -2.459  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.396   2.824  -1.156  0.00  0.00           C+0
HETATM   52  N   UNK     0      -4.603   3.966  -0.805  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.115   4.933  -0.112  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.402   6.081   0.270  0.00  0.00           N+0
HETATM   55  N   UNK     0      -6.497   4.820   0.283  0.00  0.00           N+0
HETATM   56  C   UNK     0      -2.715   1.233  -0.393  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.336   0.940   0.655  0.00  0.00           O+0
HETATM   58  N   UNK     0      -1.627   2.156  -0.252  0.00  0.00           N+0
HETATM   59  C   UNK     0      -0.299   1.970  -0.773  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.007   2.722  -2.026  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.150   4.190  -1.659  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.496   4.398  -0.979  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.483   5.476  -0.183  0.00  0.00           O+0
HETATM   64  N   UNK     0       1.865   3.102  -0.290  0.00  0.00           N+0
HETATM   65  C   UNK     0       0.744   2.484   0.252  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.337   2.223   1.407  0.00  0.00           O+0
HETATM   67  H   UNK     0       2.625   2.874   2.677  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.030   4.373   3.501  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.831   4.375   2.136  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.937   5.107   0.977  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.866   4.273   2.215  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.437   2.056   1.257  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.176   3.872   0.603  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.985   2.371  -0.417  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.255   3.969  -0.930  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.657   3.590  -1.129  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.596  -1.230  -2.801  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.056   0.349  -3.407  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.395   0.032  -2.614  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.145  -1.581  -0.727  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.987  -2.746   0.137  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.009  -2.331  -1.585  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.802  -0.880  -2.437  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.059  -0.040  -2.170  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.103   0.886  -0.765  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.281  -0.272  -1.837  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.570   1.414  -1.571  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.631  -1.755   1.764  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.675  -1.978   2.826  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.245  -3.000   0.369  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.656  -4.498   1.747  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.183  -5.269   2.492  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.240  -5.016   0.748  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.182  -6.202   1.695  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.792  -3.484   3.977  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.607  -3.607   4.051  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.659  -5.101   4.057  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.749  -4.036  -0.403  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.477  -1.839  -1.790  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.154  -2.977  -1.576  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.245  -1.419  -0.585  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.163  -1.714   0.816  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.857  -4.404  -0.297  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.840  -4.922   2.703  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.785  -5.573  -0.080  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.636  -3.357   1.769  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.314  -4.036   0.155  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.298  -3.635   1.841  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.854  -0.419  -1.982  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.022   0.465  -2.161  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.512   1.371  -3.690  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.976   2.624  -2.578  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.140   3.018  -3.224  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.794   1.454  -2.803  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.447   2.143  -0.294  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.478   3.220  -1.253  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.102   6.310   1.250  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.116   6.808  -0.444  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.708   4.240   1.142  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.264   5.269  -0.226  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.781   3.065   0.281  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.013   0.909  -0.876  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.995   2.345  -2.388  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.678   2.626  -2.847  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.698   4.452  -1.008  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.064   4.765  -2.601  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.220   4.574  -1.818  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.716   5.610   0.408  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4    5   72                                             
CONECT    4    3   73   74   75                                             
CONECT    5    3    6   64   76                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   77   78   79                                             
CONECT   10    8   11   21   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   83                                                  
CONECT   14   13   15   84                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   85   86   87                                             
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   88                                                  
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   89                                                  
CONECT   24   23   25   28   90                                             
CONECT   25   24   26   27   91                                             
CONECT   26   25   92   93   94                                             
CONECT   27   25   95   96   97                                             
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   98                                             
CONECT   32   31   99  100  101                                             
CONECT   33   31   34   45  102                                             
CONECT   34   33   35  103                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39  104                                             
CONECT   38   37  105                                                       
CONECT   39   37   40  106  107                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41  108                                                       
CONECT   45   33   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  109                                                  
CONECT   48   47   49   56  110                                             
CONECT   49   48   50  111  112                                             
CONECT   50   49   51  113  114                                             
CONECT   51   50   52  115  116                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53  117  118                                                  
CONECT   55   53  119  120                                                  
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  121                                                  
CONECT   59   58   60   65  122                                             
CONECT   60   59   61  123  124                                             
CONECT   61   60   62  125  126                                             
CONECT   62   61   63   64  127                                             
CONECT   63   62  128                                                       
CONECT   64   62   65    5                                                  
CONECT   65   64   66   59                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   20                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   44                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0008641 (Micropeptin HU975)

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SMILES for NP0008641 (Micropeptin HU975)
[H]O[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[S](=O)(=O)O[H]
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INCHI for NP0008641 (Micropeptin HU975)
InChI=1S/C40H62ClN9O15S/c1-8-20(4)32-38(58)49(6)26(17-22-11-13-28(63-7)23(41)16-22)34(54)47-30(19(2)3)39(59)65-21(5)31(48-35(55)27(51)18-64-66(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(32)37(25)57/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acidGenerator
Chemical FormulaC40H62ClN9O15S
Average Mass976.4900 Da
Monoisotopic Mass975.37746 Da
IUPAC Name[(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid
Traditional Name(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC3=CC(Cl)=C(OC)C=C3)N(C)C1=O)C(C)C)C2=O
InChI Identifier
InChI=1S/C40H62ClN9O15S/c1-8-20(4)32-38(58)49(6)26(17-22-11-13-28(63-7)23(41)16-22)34(54)47-30(19(2)3)39(59)65-21(5)31(48-35(55)27(51)18-64-66(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(32)37(25)57/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1
InChI KeyMYVJMUMDWRYBGD-PFHMNZNFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microcystis aeruginosaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Chlorobenzene
    • 

  • Delta-lactam
    • 

  • Halobenzene
    • 

  • Piperidinone
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Piperidine
    • 

  • Alkyl sulfate
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Tertiary carboxylic acid amide
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Guanidine
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Carboximidamide
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.1ALOGPS
logP-1.8ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)11.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area361.01 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity231.97 m³·mol⁻¹ChemAxon
Polarizability96.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004971  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436835  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44254879  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References