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Showing NP-Card for Micropeptin HU1041 (NP0008636)

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Record Information
Version2.0
Created at2020-12-09 06:10:56 UTC
Updated at2021-07-15 17:00:59 UTC
NP-MRD IDNP0008636
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HU1041
Provided ByNPAtlasNPAtlas Logo
Description Micropeptin HU1041 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)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]-2,3-bis(sulfooxy)propanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008636 (Micropeptin HU1041)


  Mrv1652307012119573D          

129131  0  0  0  0            999 V2000
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   -3.7149   -1.3308    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0008636 (Micropeptin HU1041)

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   -7.1225   -3.5574    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006   -2.4376    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -3.0720    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416   -3.6170    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.9987    0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008636 (Micropeptin HU1041)


  Mrv1652307012119573D          

129131  0  0  0  0            999 V2000
   -7.1225   -3.5574    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006   -2.4376    0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8112   -3.0720    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416   -3.6170    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.9987    0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7536   -0.9592    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.3308    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.4629    0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.3462    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.0292   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6844    1.6467   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3511    2.7608   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    4.0639   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    5.0883   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    4.9153    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123    5.9927    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2689    1.8735   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0372    1.6074   -1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.4091   -2.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3271    2.3567   -3.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9034    3.7703   -3.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9057    3.7616   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    2.3657    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9449    1.8217   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    2.4138    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    3.4407    0.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    1.8393   -0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4832    1.5460    0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7569    2.7070    1.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191    2.3011    2.5023 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.3420    1.3565    3.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    3.5293    3.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641    1.5001    1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    0.7301   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025    0.9431   -2.8384 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.0803    2.2852   -3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.1643   -3.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1528    0.7670   -3.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.5148    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    2.1111    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.1441    1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -0.9542    1.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8892   -1.4657    2.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9034   -2.6060    2.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2740   -3.2392    3.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1081   -3.8021    4.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -4.9099    3.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -5.5583    2.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -5.5134    4.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -2.0499    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.4256   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -2.7059    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -2.3488   -0.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720   -2.9536   -1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4398   -3.6432   -2.3240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6716   -2.8478   -1.9562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7698   -3.5899   -2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -2.5791   -0.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -2.9492    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -3.6976    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -3.4229    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -3.7118    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751   -4.5540    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825   -1.7251    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002   -1.8898   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -3.9246   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -3.1397    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -4.6888    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -3.6681    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -1.4911   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.1478    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    2.4035    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    1.0059    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.1014   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    1.9348   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.8231   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    4.2501   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    6.1098   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816    5.8124    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    1.5232    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    1.5300   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.3767   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.2685   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    3.8558   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    3.8952   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    4.5461   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    0.9576   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    2.3043   -5.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    2.6323   -5.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    3.4978   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    3.2090   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    4.6014   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.1029   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    3.3064    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.9799   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    2.6020   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    1.1667    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.7712    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    1.4159    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    1.6154   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -0.1691    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -0.5135    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -1.8873    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7533   -2.5289    4.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1702   -5.8902    2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6523   -5.7269    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0602   -3.7255    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.2558   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.1687   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -3.6644   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([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])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/m0/s1

> <INCHI_KEY>
CDNBDTGIQPIOQU-JJSZTCTISA-N

> <FORMULA>
C39H60ClN9O18S2

> <MOLECULAR_WEIGHT>
1042.52

> <EXACT_MASS>
1041.3186262

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.94899621757176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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-(sulfooxy)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.584657648806328

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8129265224373983

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4548795870972135

> <JCHEM_PKA_STRONGEST_BASIC>
10.628512420450084

> <JCHEM_POLAR_SURFACE_AREA>
415.3799999999999

> <JCHEM_REFRACTIVITY>
237.47780000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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-(sulfooxy)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008636 (Micropeptin HU1041)

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   -7.1225   -3.5574    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006   -2.4376    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -3.0720    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416   -3.6170    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.9987    0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7536   -0.9592    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.3308    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.4629    0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.3462    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.0292   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6844    1.6467   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    2.7608   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008636 (Micropeptin HU1041)

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      -7.122  -3.557   0.940  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.201  -2.438   0.543  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.811  -3.072   0.431  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.542  -3.617   1.815  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.799  -1.999   0.008  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.754  -0.959   1.020  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.715  -1.331   2.245  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.748   0.463   0.766  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.984   1.346   1.887  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.503   1.029  -0.541  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.684   1.647  -1.168  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.351   2.761  -0.513  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.957   4.064  -0.751  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.620   5.088  -0.121  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.675   4.915   0.750  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.312   5.993   1.363  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.040   3.592   0.961  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -8.392   3.327   2.070  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -6.400   2.539   0.350  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.269   1.874  -0.511  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.380   2.953   0.139  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.037   1.607  -1.107  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.692   1.409  -2.492  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.327   2.357  -3.448  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.903   3.770  -3.111  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.902   2.058  -4.859  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.803   1.463  -2.675  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.208   1.236  -3.847  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.639   1.731  -1.658  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.915   2.835  -0.884  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.906   3.762  -1.618  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.712   2.366   0.340  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.945   1.822  -0.189  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.211   2.414   0.104  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.220   3.441   0.849  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.459   1.839  -0.449  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.483   1.546   0.625  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.757   2.707   1.332  0.00  0.00           O+0
HETATM   39  S   UNK     0       8.919   2.301   2.502  0.00  0.00           S+0
HETATM   40  O   UNK     0       8.342   1.357   3.488  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.503   3.529   3.109  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.164   1.500   1.663  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.134   0.730  -1.202  0.00  0.00           O+0
HETATM   44  S   UNK     0       6.503   0.943  -2.838  0.00  0.00           S+0
HETATM   45  O   UNK     0       6.080   2.285  -3.342  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.831  -0.164  -3.607  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.153   0.767  -3.039  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.965   1.515   1.250  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.461   2.111   2.285  0.00  0.00           O+0
HETATM   50  N   UNK     0       1.700   0.144   1.181  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.633  -0.954   1.188  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.889  -1.466   2.600  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.903  -2.606   2.421  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.274  -3.239   3.739  0.00  0.00           C+0
HETATM   55  N   UNK     0       3.108  -3.802   4.383  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.605  -4.910   3.946  0.00  0.00           C+0
HETATM   57  N   UNK     0       3.202  -5.558   2.839  0.00  0.00           N+0
HETATM   58  N   UNK     0       1.467  -5.513   4.531  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.276  -2.050   0.253  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.310  -2.426  -0.460  0.00  0.00           O+0
HETATM   61  N   UNK     0       1.064  -2.706   0.033  0.00  0.00           N+0
HETATM   62  C   UNK     0      -0.171  -2.349  -0.587  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.172  -2.954  -1.977  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.440  -3.643  -2.324  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.672  -2.848  -1.956  0.00  0.00           C+0
HETATM   66  O   UNK     0      -3.770  -3.590  -2.281  0.00  0.00           O+0
HETATM   67  N   UNK     0      -2.601  -2.579  -0.469  0.00  0.00           N+0
HETATM   68  C   UNK     0      -1.377  -2.949   0.083  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.074  -3.698   1.043  0.00  0.00           O+0
HETATM   70  H   UNK     0      -8.166  -3.423   0.581  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.133  -3.712   2.048  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.775  -4.554   0.539  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.183  -1.725   1.392  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.500  -1.890  -0.346  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.830  -3.925  -0.264  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.190  -3.140   2.591  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.909  -4.689   1.809  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.499  -3.668   2.105  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.379  -1.491  -0.861  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.223   1.148   2.709  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.910   2.404   1.690  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.940   1.006   2.341  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.285   0.101  -1.191  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.497   1.935  -2.239  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.457   0.823  -1.270  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.129   4.250  -1.444  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.296   6.110  -0.314  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.082   5.812   1.992  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.755   1.523   0.575  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.193   1.530  -0.449  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.066   0.377  -2.764  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.442   2.268  -3.461  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.911   3.856  -2.001  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.173   3.895  -3.409  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.524   4.546  -3.598  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.738   0.958  -5.032  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.754   2.304  -5.571  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.026   2.632  -5.211  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.081   3.498  -0.615  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.863   3.209  -1.794  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.180   4.601  -0.918  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.532   4.103  -2.581  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.009   3.306   0.854  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.952   0.980  -0.815  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.869   2.602  -1.169  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.394   1.167   0.111  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.066   0.771   1.300  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.961   1.416   2.220  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.523   1.615  -3.374  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.678  -0.169   1.121  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.636  -0.514   0.948  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.013  -1.887   3.083  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.291  -0.628   3.173  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.800  -2.226   1.885  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.410  -3.366   1.793  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.753  -2.529   4.444  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.933  -4.106   3.504  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.170  -5.890   2.906  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.655  -5.690   1.970  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.652  -5.727   3.923  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.413  -5.753   5.539  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.060  -3.725   0.396  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.313  -1.256  -0.746  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.114  -2.169  -2.737  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.713  -3.664  -2.028  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.509  -4.619  -1.766  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.474  -3.819  -3.417  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.711  -1.859  -2.419  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.448  -3.094  -2.788  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4    5   75                                             
CONECT    4    3   76   77   78                                             
CONECT    5    3    6   67   79                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   80   81   82                                             
CONECT   10    8   11   20   83                                             
CONECT   11   10   12   84   85                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14   86                                                  
CONECT   14   13   15   87                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   88                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   89                                                  
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   90                                                  
CONECT   23   22   24   27   91                                             
CONECT   24   23   25   26   92                                             
CONECT   25   24   93   94   95                                             
CONECT   26   24   96   97   98                                             
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   99                                             
CONECT   31   30  100  101  102                                             
CONECT   32   30   33   48  103                                             
CONECT   33   32   34  104                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39  108                                                       
CONECT   43   36   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44  109                                                       
CONECT   48   32   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  110                                                  
CONECT   51   50   52   59  111                                             
CONECT   52   51   53  112  113                                             
CONECT   53   52   54  114  115                                             
CONECT   54   53   55  116  117                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56  118  119                                                  
CONECT   58   56  120  121                                                  
CONECT   59   51   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  122                                                  
CONECT   62   61   63   68  123                                             
CONECT   63   62   64  124  125                                             
CONECT   64   63   65  126  127                                             
CONECT   65   64   66   67  128                                             
CONECT   66   65  129                                                       
CONECT   67   65   68    5                                                  
CONECT   68   67   69   62                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   11                                                            
CONECT   86   13                                                            
CONECT   87   14                                                            
CONECT   88   16                                                            
CONECT   89   19                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   42                                                            
CONECT  109   47                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   61                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   66                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  262    0
END
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3D PDB for NP0008636 (Micropeptin HU1041)

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SMILES for NP0008636 (Micropeptin HU1041)
[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([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])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008636 (Micropeptin HU1041)
InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/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-hydroxyphenyl)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]-2,3-bis(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)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]-2,3-bis(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)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]-2,3-bis(sulphooxy)propanimidic acidGenerator
Chemical FormulaC39H60ClN9O18S2
Average Mass1042.5200 Da
Monoisotopic Mass1041.31863 Da
IUPAC Name[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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-(sulfooxy)ethoxy]sulfonic acid
Traditional Name(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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-(sulfooxy)ethoxysulfonic 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](COS(O)(=O)=O)OS(O)(=O)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC3=CC(Cl)=C(O)C=C3)N(C)C1=O)C(C)C)C2=O
InChI Identifier
InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/m0/s1
InChI KeyCDNBDTGIQPIOQU-JJSZTCTISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microcystis aeruginosaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ALOGPS
logP-3.6ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area415.38 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity237.48 m³·mol⁻¹ChemAxon
Polarizability99.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019800  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24658283  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44254976  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References