Np mrd loader

Showing NP-Card for Aquachelin J (NP0009480)

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Record Information
Version2.0
Created at2020-12-09 06:51:22 UTC
Updated at2021-07-15 17:03:23 UTC
NP-MRD IDNP0009480
Secondary Accession NumbersNone
Natural Product Identification
Common NameAquachelin J
Provided ByNPAtlasNPAtlas Logo
Description Aquachelin J is found in Halomonas and Halomonas meridiana. Based on a literature review very few articles have been published on Aquachelin J.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009480 (Aquachelin J)


  Mrv1652307012120323D          

144143  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009480 (Aquachelin J)

     RDKit          3D

144143  0  0  0  0  0  0  0  0999 V2000
   15.6067    1.4817    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3913   -0.0802   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009480 (Aquachelin J)


  Mrv1652307012120323D          

144143  0  0  0  0            999 V2000
   15.6067    1.4817    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6023   -1.6866    1.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009480

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72N10O20/c1-4-5-6-7-8-9-10-15-32(59)50-33(34(60)42(69)70)40(66)49-30(22-55)39(65)48-28(20-53)37(63)45-26(16-17-31(43)58)36(62)44-25(13-11-18-51(71)23(2)56)35(61)47-29(21-54)38(64)46-27(41(67)68)14-12-19-52(72)24(3)57/h25-30,33-34,53-55,60,71-72H,4-22H2,1-3H3,(H2,43,58)(H,44,62)(H,45,63)(H,46,64)(H,47,61)(H,48,65)(H,49,66)(H,50,59)(H,67,68)(H,69,70)/t25-,26-,27+,28+,29+,30-,33-,34+/m0/s1

> <INCHI_KEY>
BCCHXUONKCNFBI-UHFFFAOYSA-N

> <FORMULA>
C42H72N10O20

> <MOLECULAR_WEIGHT>
1037.088

> <EXACT_MASS>
1036.492434758

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.61997449579636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-7.345864738333331

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.889713673222769

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2817843584831268

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259055

> <JCHEM_POLAR_SURFACE_AREA>
483.39000000000004

> <JCHEM_REFRACTIVITY>
243.0159000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009480 (Aquachelin J)

     RDKit          3D

144143  0  0  0  0  0  0  0  0999 V2000
   15.6067    1.4817    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5996    0.5198    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929   -0.7036    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6023   -1.6866    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5725   -2.9395    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149   -3.9454    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896   -3.5173    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008   -3.2189    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310   -2.8274    2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471   -1.5975    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -0.7545    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926   -1.3143    0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -0.1503   -0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157    0.0659   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    1.0537    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -0.8489   -1.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -0.6780   -1.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4118   -1.6671   -2.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -1.5383   -3.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.8086   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.0943    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.6173   -0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.6780    0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5100   -1.9069   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.1024    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.5939   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.6765   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    0.6798   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.0586   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3855    2.1127   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    3.3782   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    4.5769   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    5.8741   -2.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    4.4802   -1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    2.1059    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.0229    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    3.3151    0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    3.2257    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7551    3.0081   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295    2.9661   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    2.6740   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135    3.7370   -2.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803    3.5736   -3.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339    4.8905   -2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9684    5.9982   -3.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3876    4.9171   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    2.1427    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    2.3389    2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    1.1359    1.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.0837    1.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8441   -0.5906    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516   -1.7033    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488    0.4311    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3992    1.0960    3.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3900    0.0585    1.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7140    0.3919    1.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7494   -0.5556    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4780   -1.9912    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5499   -2.9094    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2728   -4.2857    1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7519   -4.8197    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4734   -5.0698    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1532   -6.4936    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0364   -4.5584   -0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1162    1.7607    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3431    2.4083    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3792    2.2009    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    0.0063   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3913   -0.0802   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -0.7580   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -0.6383   -3.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -1.7718   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995    2.1523    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308    2.1077    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4412    0.8542    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    0.9619    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9746    0.1711   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6035   -1.1819    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066   -0.4370    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436   -1.9572    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066   -1.2167    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5827   -3.3979    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -2.6719    3.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -4.8621    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310   -4.3162    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -2.6311    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166   -4.3292    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587   -4.1074    3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917   -2.3604    3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   -2.7224    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923   -3.6941    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.0641    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905    0.7037    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236   -1.7052   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.3769   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -2.7142   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -1.5888   -3.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -1.6019   -4.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.3621   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.7510    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.8017   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.7790   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -1.7590    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.0893    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.8099    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.8330   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.2917   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526    3.4817   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    3.2818   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    6.0057   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    6.6197   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.2143    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    4.1435    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    3.8130   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    2.0457   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733    2.3778    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    4.0377   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9734    2.6363   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6154    1.6781   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962    4.4565   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    5.5625   -4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9039    6.5114   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480    6.6969   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.7239    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -0.7704    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    0.1316   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -0.9345   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480   -2.1012    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4104   -0.4620    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7212    0.4942    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8925   -0.4848    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7571   -0.2915    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947   -2.2866    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4343   -2.0908    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5995   -2.8242    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5483   -2.6554    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7052   -5.0785    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -6.6418    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6482   -7.0936    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6095   -6.7420    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1334    2.2887    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    1.1157   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.3967   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541   -1.6369   -3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 26 27  2  0
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 35 37  1  0
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M  END
Download

PDB for NP0009480 (Aquachelin J)

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      15.607   1.482   1.444  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.600   0.520   0.867  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.593  -0.704   1.765  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.602  -1.687   1.204  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.572  -2.939   2.065  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.615  -3.945   1.517  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.190  -3.517   1.452  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.601  -3.219   2.840  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.131  -2.827   2.582  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.147  -1.597   1.780  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.072  -0.755   1.979  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.193  -1.314   0.794  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.113  -0.150  -0.036  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.716   0.066  -0.449  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.085   1.054   0.003  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.077  -0.849  -1.345  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.726  -0.678  -1.819  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.412  -1.667  -2.878  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.124  -1.538  -3.357  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.754  -0.809  -0.674  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.256  -1.094   0.481  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.420  -0.617  -0.877  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.291  -0.678   0.061  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -1.907  -0.285  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.577  -2.102   0.552  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.534   0.594  -0.098  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.199   1.677  -0.306  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.858   0.680  -0.044  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.412   2.059  -0.267  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.385   2.113  -1.810  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.863   3.378  -2.350  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.086   4.577  -1.955  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.473   5.874  -2.375  0.00  0.00           N+0
HETATM   34  O   UNK     0      -0.058   4.480  -1.233  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.816   2.106   0.117  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.438   1.023   0.413  0.00  0.00           O+0
HETATM   37  N   UNK     0      -3.537   3.315   0.170  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.980   3.226   0.526  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.755   3.008  -0.688  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.229   2.966  -0.606  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.881   2.674  -1.953  0.00  0.00           C+0
HETATM   42  N   UNK     0      -7.513   3.737  -2.873  0.00  0.00           N+0
HETATM   43  O   UNK     0      -6.380   3.574  -3.599  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.334   4.891  -2.992  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.968   5.998  -3.908  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.388   4.917  -2.272  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.078   2.143   1.589  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.182   2.339   2.491  0.00  0.00           O+0
HETATM   49  N   UNK     0      -5.961   1.136   1.573  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.873   0.084   1.570  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.844  -0.591   0.202  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.652  -1.703   0.119  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.249   0.431   2.029  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.399   1.096   3.105  0.00  0.00           O+0
HETATM   55  N   UNK     0      -9.390   0.059   1.315  0.00  0.00           N+0
HETATM   56  C   UNK     0     -10.714   0.392   1.815  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.749  -0.556   1.317  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.478  -1.991   1.704  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.550  -2.909   1.145  0.00  0.00           C+0
HETATM   60  N   UNK     0     -12.273  -4.286   1.500  0.00  0.00           N+0
HETATM   61  O   UNK     0     -12.752  -4.820   2.651  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.473  -5.070   0.613  0.00  0.00           C+0
HETATM   63  C   UNK     0     -11.153  -6.494   0.925  0.00  0.00           C+0
HETATM   64  O   UNK     0     -11.036  -4.558  -0.439  0.00  0.00           O+0
HETATM   65  C   UNK     0     -11.116   1.761   1.279  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.343   2.408   0.569  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.379   2.201   1.638  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.077   0.006  -1.145  0.00  0.00           C+0
HETATM   69  O   UNK     0      10.391  -0.080  -0.557  0.00  0.00           O+0
HETATM   70  C   UNK     0       8.995  -0.758  -2.359  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.158  -0.638  -3.271  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.958  -1.772  -2.578  0.00  0.00           O+0
HETATM   73  H   UNK     0      15.999   2.152   0.632  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.231   2.108   2.264  0.00  0.00           H+0
HETATM   75  H   UNK     0      16.441   0.854   1.854  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.603   0.962   0.850  0.00  0.00           H+0
HETATM   77  H   UNK     0      14.975   0.171  -0.118  0.00  0.00           H+0
HETATM   78  H   UNK     0      15.604  -1.182   1.740  0.00  0.00           H+0
HETATM   79  H   UNK     0      14.307  -0.437   2.800  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.844  -1.957   0.145  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.607  -1.217   1.191  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.583  -3.398   2.066  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.269  -2.672   3.088  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.642  -4.862   2.187  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.931  -4.316   0.504  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.057  -2.631   0.793  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.617  -4.329   0.966  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.659  -4.107   3.489  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.092  -2.360   3.322  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.672  -2.722   3.584  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.692  -3.694   2.040  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.447  -2.064   0.645  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.390   0.704   0.723  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.624  -1.705  -1.625  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.627   0.377  -2.195  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.563  -2.714  -2.499  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.108  -1.589  -3.763  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.073  -1.602  -4.333  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.074  -0.362  -1.861  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.693  -0.751   1.066  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.159  -2.802  -0.255  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.055  -1.779  -1.318  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.412  -1.759   1.464  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.518  -0.089   0.131  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.748   2.810   0.094  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.346   1.833  -2.079  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.067   1.292  -2.122  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.953   3.482  -2.123  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.792   3.282  -3.493  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.489   6.006  -2.630  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.765   6.620  -2.413  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.092   4.214   0.003  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.210   4.144   1.088  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.498   3.813  -1.454  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.420   2.046  -1.170  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.673   2.378   0.167  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.556   4.038  -0.385  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.973   2.636  -1.771  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.615   1.678  -2.355  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.996   4.457  -3.764  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.449   5.563  -4.777  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.904   6.511  -4.176  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.248   6.697  -3.397  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.532   0.724   2.801  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.599  -0.770   2.291  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.103   0.132  -0.599  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.808  -0.935  -0.038  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.748  -2.101   1.023  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.410  -0.462   0.392  0.00  0.00           H+0
HETATM  130  H   UNK     0     -10.721   0.494   2.911  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.893  -0.485   0.208  0.00  0.00           H+0
HETATM  132  H   UNK     0     -12.757  -0.292   1.729  0.00  0.00           H+0
HETATM  133  H   UNK     0     -10.495  -2.287   1.276  0.00  0.00           H+0
HETATM  134  H   UNK     0     -11.434  -2.091   2.790  0.00  0.00           H+0
HETATM  135  H   UNK     0     -12.600  -2.824   0.033  0.00  0.00           H+0
HETATM  136  H   UNK     0     -13.548  -2.655   1.536  0.00  0.00           H+0
HETATM  137  H   UNK     0     -13.705  -5.079   2.555  0.00  0.00           H+0
HETATM  138  H   UNK     0     -10.074  -6.642   0.878  0.00  0.00           H+0
HETATM  139  H   UNK     0     -11.648  -7.094   0.138  0.00  0.00           H+0
HETATM  140  H   UNK     0     -11.610  -6.742   1.891  0.00  0.00           H+0
HETATM  141  H   UNK     0     -13.133   2.289   0.944  0.00  0.00           H+0
HETATM  142  H   UNK     0       9.092   1.116  -1.483  0.00  0.00           H+0
HETATM  143  H   UNK     0      11.023   0.397  -1.152  0.00  0.00           H+0
HETATM  144  H   UNK     0      10.654  -1.637  -3.311  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76   77                                             
CONECT    3    2    4   78   79                                             
CONECT    4    3    5   80   81                                             
CONECT    5    4    6   82   83                                             
CONECT    6    5    7   84   85                                             
CONECT    7    6    8   86   87                                             
CONECT    8    7    9   88   89                                             
CONECT    9    8   10   90   91                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   92                                                  
CONECT   13   12   14   68   93                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   94                                                  
CONECT   17   16   18   20   95                                             
CONECT   18   17   19   96   97                                             
CONECT   19   18   98                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   99                                                  
CONECT   23   22   24   26  100                                             
CONECT   24   23   25  101  102                                             
CONECT   25   24  103                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29  104                                                  
CONECT   29   28   30   35  105                                             
CONECT   30   29   31  106  107                                             
CONECT   31   30   32  108  109                                             
CONECT   32   31   33   34                                                  
CONECT   33   32  110  111                                                  
CONECT   34   32                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  112                                                  
CONECT   38   37   39   47  113                                             
CONECT   39   38   40  114  115                                             
CONECT   40   39   41  116  117                                             
CONECT   41   40   42  118  119                                             
CONECT   42   41   43   44                                                  
CONECT   43   42  120                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44  121  122  123                                             
CONECT   46   44                                                            
CONECT   47   38   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  124                                                  
CONECT   50   49   51   53  125                                             
CONECT   51   50   52  126  127                                             
CONECT   52   51  128                                                       
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  129                                                  
CONECT   56   55   57   65  130                                             
CONECT   57   56   58  131  132                                             
CONECT   58   57   59  133  134                                             
CONECT   59   58   60  135  136                                             
CONECT   60   59   61   62                                                  
CONECT   61   60  137                                                       
CONECT   62   60   63   64                                                  
CONECT   63   62  138  139  140                                             
CONECT   64   62                                                            
CONECT   65   56   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65  141                                                       
CONECT   68   13   69   70  142                                             
CONECT   69   68  143                                                       
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70  144                                                       
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    4                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    5                                                            
CONECT   84    6                                                            
CONECT   85    6                                                            
CONECT   86    7                                                            
CONECT   87    7                                                            
CONECT   88    8                                                            
CONECT   89    8                                                            
CONECT   90    9                                                            
CONECT   91    9                                                            
CONECT   92   12                                                            
CONECT   93   13                                                            
CONECT   94   16                                                            
CONECT   95   17                                                            
CONECT   96   18                                                            
CONECT   97   18                                                            
CONECT   98   19                                                            
CONECT   99   22                                                            
CONECT  100   23                                                            
CONECT  101   24                                                            
CONECT  102   24                                                            
CONECT  103   25                                                            
CONECT  104   28                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   30                                                            
CONECT  108   31                                                            
CONECT  109   31                                                            
CONECT  110   33                                                            
CONECT  111   33                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   39                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   43                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   45                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   59                                                            
CONECT  137   61                                                            
CONECT  138   63                                                            
CONECT  139   63                                                            
CONECT  140   63                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
CONECT  143   69                                                            
CONECT  144   72                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  286    0
END
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3D PDB for NP0009480 (Aquachelin J)

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SMILES for NP0009480 (Aquachelin J)
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H]
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INCHI for NP0009480 (Aquachelin J)
InChI=1S/C42H72N10O20/c1-4-5-6-7-8-9-10-15-32(59)50-33(34(60)42(69)70)40(66)49-30(22-55)39(65)48-28(20-53)37(63)45-26(16-17-31(43)58)36(62)44-25(13-11-18-51(71)23(2)56)35(61)47-29(21-54)38(64)46-27(41(67)68)14-12-19-52(72)24(3)57/h25-30,33-34,53-55,60,71-72H,4-22H2,1-3H3,(H2,43,58)(H,44,62)(H,45,63)(H,46,64)(H,47,61)(H,48,65)(H,49,66)(H,50,59)(H,67,68)(H,69,70)/t25-,26-,27+,28+,29+,30-,33-,34+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(2-{[2-({2-[(2-{[2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-5-(N-hydroxyacetamido)pentylidene]amino}-1,3-dihydroxypropylidene)amino]-5-(N-hydroxyacetamido)pentanoateGenerator
Chemical FormulaC42H72N10O20
Average Mass1037.0880 Da
Monoisotopic Mass1036.49243 Da
IUPAC Name(2R)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
Traditional Name(2R)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S,3R)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O
InChI Identifier
InChI=1S/C42H72N10O20/c1-4-5-6-7-8-9-10-15-32(59)50-33(34(60)42(69)70)40(66)49-30(22-55)39(65)48-28(20-53)37(63)45-26(16-17-31(43)58)36(62)44-25(13-11-18-51(71)23(2)56)35(61)47-29(21-54)38(64)46-27(41(67)68)14-12-19-52(72)24(3)57/h25-30,33-34,53-55,60,71-72H,4-22H2,1-3H3,(H2,43,58)(H,44,62)(H,45,63)(H,46,64)(H,47,61)(H,48,65)(H,49,66)(H,50,59)(H,67,68)(H,69,70)
InChI KeyBCCHXUONKCNFBI-UHFFFAOYSA-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
HalomonasNPAtlas
Halomonas meridianaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.93ALOGPS
logP-7.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area483.39 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity243.02 m³·mol⁻¹ChemAxon
Polarizability105.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015539  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27026197  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587424  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References