Np mrd loader

Showing NP-Card for Xentrivalpeptide L (NP0011141)

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Record Information
Version2.0
Created at2021-01-05 20:56:10 UTC
Updated at2021-07-15 17:08:04 UTC
NP-MRD IDNP0011141
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide L
Provided ByNPAtlasNPAtlas Logo
DescriptionXentrivalpeptide L 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. Xentrivalpeptide L is found in Xenorhabdus. Based on a literature review very few articles have been published on Xentrivalpeptide L.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011141 (Xentrivalpeptide L)


  Mrv1652307012121373D          

126128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011141 (Xentrivalpeptide L)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
    1.6675    6.3107   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    5.2523   -0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7110    5.7997   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    3.9603   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    2.8563   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0884    2.6150    0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.3434    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    1.0713    2.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.3226    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922    0.6120    1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.1100    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.6304   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    0.4406    1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9272   -0.3198    0.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -1.0802    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -2.2340    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9507   -2.3613   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455   -3.2612   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232   -3.2644   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0930    1.9477    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4153    2.4888    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6243   -0.9131    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011141 (Xentrivalpeptide L)


  Mrv1652307012121373D          

126128  0  0  0  0            999 V2000
    1.6675    6.3107   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    5.2523   -0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7110    5.7997   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    3.9603   -0.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1168    2.8563   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0884    2.6150    0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.3434    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    1.0713    2.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.3226    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922    0.6120    1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.1100    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.6304   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    0.4406    1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9272   -0.3198    0.8543 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.8987   -1.0802    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -2.2340    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -0.5342   -0.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6918   -1.4848   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -1.5204   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -2.3613   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455   -3.2612   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232   -3.2644   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -2.3847   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.9477    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4153    2.4888    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.2690   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -1.0436    1.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6243   -0.9131    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.3663    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -2.3949    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.1365   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -3.8082    0.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1060   -4.5381    0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0433   -6.0015    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -4.4468   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -4.4853    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -4.0267   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -4.6231   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -2.9020    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3327   -3.3968    1.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1492   -4.5139    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -3.7760    2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -2.4575   -1.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -1.1637   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -0.8629   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.0485   -0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4929    0.9693   -1.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6831    0.1935   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    1.9257   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.3733    0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.1957    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.6074   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    2.6206    0.3831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3280    3.5250    0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4778    4.6220   -0.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7656    4.0458   -1.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6855    3.2213   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.9756   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    2.8174   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    7.2417   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    6.4349   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    6.0307   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    5.1589    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9122    4.0226   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    3.5542   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1041    0.0737   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    1.2442    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6207   -1.3484    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.4213   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -0.3683   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070   -0.8159    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -2.3792   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5241   -3.9382   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152   -3.9868   -3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.4364   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    2.4273    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    2.0005    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.5947    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    2.4073    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    1.5318   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.2628   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    2.3236   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -1.7301    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.7626    3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.0413    3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.0051    3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -3.9483    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -4.1036    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.4118    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -6.1625    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011141

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H67N7O9/c1-22(2)20-29-42(57)50-19-15-18-30(50)37(52)46-33(24(5)6)39(54)47-34(25(7)8)40(55)48-35(26(9)10)43(58)59-27(11)36(41(56)44-29)49-38(53)32(23(3)4)45-31(51)21-28-16-13-12-14-17-28/h12-14,16-17,22-27,29-30,32-36H,15,18-21H2,1-11H3,(H,44,56)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t27-,29-,30+,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
RSWKXBQPPHRRRM-STDQDTGYSA-N

> <FORMULA>
C43H67N7O9

> <MOLECULAR_WEIGHT>
826.049

> <EXACT_MASS>
825.500026765

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.53578034264405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.9662539259999994

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.888534857812042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46492988155212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1617295468049114

> <JCHEM_POLAR_SURFACE_AREA>
221.21

> <JCHEM_REFRACTIVITY>
218.2628000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-3,6,9-triisopropyl-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011141 (Xentrivalpeptide L)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
    1.6675    6.3107   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    5.2523   -0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7110    5.7997   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    3.9603   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    2.8563   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0884    2.6150    0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.3434    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    1.0713    2.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.3226    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922    0.6120    1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.1100    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.6304   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    0.4406    1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9272   -0.3198    0.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -1.0802    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -2.2340    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -0.5342   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -1.4848   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -1.5204   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -2.3613   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455   -3.2612   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232   -3.2644   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -2.3847   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.9477    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4153    2.4888    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.2690   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -1.0436    1.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6243   -0.9131    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.3663    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011141 (Xentrivalpeptide L)

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       1.668   6.311  -0.616  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.627   5.252  -0.229  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.711   5.800  -0.664  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.888   3.960  -0.920  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.117   2.856  -0.555  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.088   2.615   0.841  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.115   1.343   1.473  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.594   1.071   2.514  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.060   0.323   1.040  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.392   0.612   1.502  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.558   0.110   0.900  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.500  -0.630  -0.089  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.955   0.441   1.433  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.927  -0.320   0.854  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.899  -1.080   0.277  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.251  -2.234   0.618  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.680  -0.534  -0.907  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.692  -1.485  -1.356  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.944  -1.520  -0.730  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.951  -2.361  -1.069  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.745  -3.261  -2.108  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.523  -3.264  -2.759  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.514  -2.385  -2.382  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.093   1.948   1.195  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.415   2.489   1.658  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.880   2.269  -0.268  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.677  -1.044   1.696  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.624  -0.913   3.196  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.577  -1.366   1.208  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.991  -2.395   0.418  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.350  -2.136  -0.786  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.077  -3.808   0.799  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.106  -4.538   0.172  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.043  -6.002   0.552  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.116  -4.447  -1.332  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.276  -4.485   0.398  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.371  -4.027  -0.322  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.654  -4.623  -1.430  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.290  -2.902   0.030  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.333  -3.397   1.027  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.149  -4.514   0.468  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.595  -3.776   2.281  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.992  -2.458  -1.159  0.00  0.00           N+0
HETATM   44  C   UNK     0      -5.323  -1.164  -1.543  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.267  -0.863  -2.775  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.751  -0.049  -0.623  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.493   0.969  -1.420  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.683   0.194  -2.047  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.205   1.926  -0.448  0.00  0.00           C+0
HETATM   50  N   UNK     0      -4.701   0.373   0.240  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.603   1.196   0.172  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.466   0.607  -0.169  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.298   2.621   0.383  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.328   3.525   0.892  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.478   4.622  -0.161  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.766   4.046  -1.346  0.00  0.00           C+0
HETATM   57  N   UNK     0      -2.686   3.221  -0.813  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.390   2.976  -1.243  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.290   2.817  -2.537  0.00  0.00           O+0
HETATM   60  H   UNK     0       1.407   7.242  -0.062  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.593   6.435  -1.698  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.685   6.031  -0.348  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.587   5.159   0.874  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.493   5.548   0.108  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.638   6.921  -0.748  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.998   5.377  -1.642  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.912   4.023  -2.008  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.889   3.554  -0.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.405   1.926  -1.017  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.219   3.419   1.493  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.104   0.074  -0.020  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.545   1.244   2.346  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.818   0.313   2.523  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.621  -1.348   1.687  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.143   0.421  -0.656  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.976  -0.368  -1.753  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.107  -0.816   0.084  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.909  -2.379  -0.581  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.524  -3.938  -2.395  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.415  -3.987  -3.563  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.593  -2.436  -2.926  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.290   2.427   1.772  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.695   2.001   2.604  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.294   3.595   1.840  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.203   2.407   0.882  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.185   1.532  -0.741  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.416   3.263  -0.377  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.869   2.324  -0.813  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.502  -1.730   1.418  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.223  -1.763   3.627  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.396  -1.041   3.570  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.124  -0.005   3.562  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.974  -3.948   1.903  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.070  -4.104   0.541  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.072  -6.412   0.575  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.514  -6.162   1.478  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.479  -6.532  -0.299  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.749  -4.892  -1.820  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.002  -5.040  -1.718  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.295  -3.422  -1.685  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.317  -5.512   0.706  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.703  -2.143   0.537  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.973  -2.524   1.239  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.102  -5.379   1.170  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.787  -4.870  -0.522  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.217  -4.243   0.346  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.239  -4.820   2.190  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.246  -3.656   3.167  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.698  -3.129   2.380  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.285  -3.254  -1.808  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.574  -0.531  -0.003  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.937   1.485  -2.199  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.002  -0.637  -1.372  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.571   0.866  -2.132  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.450  -0.150  -3.064  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.283   2.036  -0.699  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.031   1.609   0.580  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.768   2.925  -0.636  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.776  -0.117   1.226  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.434   2.714   1.142  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.990   4.112   1.816  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.280   3.099   1.226  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.508   4.928  -0.331  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.879   5.536   0.132  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.468   3.393  -1.944  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.447   4.840  -2.009  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4   63                                             
CONECT    3    2   64   65   66                                             
CONECT    4    2    5   67   68                                             
CONECT    5    4    6   58   69                                             
CONECT    6    5    7   70                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27   71                                             
CONECT   10    9   11   72                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24   73                                             
CONECT   14   13   15   74                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   75   76                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21   23   80                                                  
CONECT   23   22   18   81                                                  
CONECT   24   13   25   26   82                                             
CONECT   25   24   83   84   85                                             
CONECT   26   24   86   87   88                                             
CONECT   27    9   28   29   89                                             
CONECT   28   27   90   91   92                                             
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36   93                                             
CONECT   33   32   34   35   94                                             
CONECT   34   33   95   96   97                                             
CONECT   35   33   98   99  100                                             
CONECT   36   32   37  101                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43  102                                             
CONECT   40   39   41   42  103                                             
CONECT   41   40  104  105  106                                             
CONECT   42   40  107  108  109                                             
CONECT   43   39   44  110                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50  111                                             
CONECT   47   46   48   49  112                                             
CONECT   48   47  113  114  115                                             
CONECT   49   47  116  117  118                                             
CONECT   50   46   51  119                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57  120                                             
CONECT   54   53   55  121  122                                             
CONECT   55   54   56  123  124                                             
CONECT   56   55   57  125  126                                             
CONECT   57   56   58   53                                                  
CONECT   58   57   59    5                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0011141 (Xentrivalpeptide L)

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SMILES for NP0011141 (Xentrivalpeptide L)
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([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])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0011141 (Xentrivalpeptide L)
InChI=1S/C43H67N7O9/c1-22(2)20-29-42(57)50-19-15-18-30(50)37(52)46-33(24(5)6)39(54)47-34(25(7)8)40(55)48-35(26(9)10)43(58)59-27(11)36(41(56)44-29)49-38(53)32(23(3)4)45-31(51)21-28-16-13-12-14-17-28/h12-14,16-17,22-27,29-30,32-36H,15,18-21H2,1-11H3,(H,44,56)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t27-,29-,30+,32+,33+,34+,35+,36+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-1,4,7,14-tetrahydroxy-12-methyl-16-(2-methylpropyl)-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidateGenerator
Chemical FormulaC43H67N7O9
Average Mass826.0490 Da
Monoisotopic Mass825.50003 Da
IUPAC Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide
Traditional Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-3,6,9-triisopropyl-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC2=CC=CC=C2)C(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(C)C)C(C)C)C(C)C
InChI Identifier
InChI=1S/C43H67N7O9/c1-22(2)20-29-42(57)50-19-15-18-30(50)37(52)46-33(24(5)6)39(54)47-34(25(7)8)40(55)48-35(26(9)10)43(58)59-27(11)36(41(56)44-29)49-38(53)32(23(3)4)45-31(51)21-28-16-13-12-14-17-28/h12-14,16-17,22-27,29-30,32-36H,15,18-21H2,1-11H3,(H,44,56)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t27-,29-,30+,32+,33+,34+,35+,36+/m1/s1
InChI KeyRSWKXBQPPHRRRM-STDQDTGYSA-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
XenorhabdusNPAtlas
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
    • 

  • Valine or derivatives
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenylacetamide
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen 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
logP2.82ALOGPS
logP2.97ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity218.26 m³·mol⁻¹ChemAxon
Polarizability90.54 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA012467  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440305  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71619937  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References