Np mrd loader

Showing NP-Card for POH 3 (NP0023875)

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Record Information
Version1.0
Created at2021-01-06 08:54:21 UTC
Updated at2021-07-15 17:42:56 UTC
NP-MRD IDNP0023875
Secondary Accession NumbersNone
Natural Product Identification
Common NamePOH 3
Provided ByNPAtlasNPAtlas Logo
Description POH 3 is found in Pleurotus ostreatus. It was first documented in 1998 (PMID: 9846731). Based on a literature review very few articles have been published on POH 3.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023875 (POH 3)


  Mrv1652307042108213D          

137139  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0023875 (POH 3)

     RDKit          3D

137139  0  0  0  0  0  0  0  0999 V2000
   -1.4576    1.4756    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.3931   -0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2759    0.0234   -0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.1256    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.7150    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.7869    0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7174   -3.2512    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.1731   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -1.7235   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399   -1.4258   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2233   -3.1295    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454   -2.0834    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6932    0.0830    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5638   -0.1543    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.6466    2.6446   -1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8379   -0.0819    2.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.7265    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -0.5355    0.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.4251    2.2932   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023875 (POH 3)


  Mrv1652307042108213D          

137139  0  0  0  0            999 V2000
   -1.4576    1.4756    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.3931   -0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2759    0.0234   -0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.1256    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.7150    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.7869    0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7174   -3.2512    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2107   -3.1731   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7090   -1.7235   -1.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0399   -1.4258   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660   -1.0140    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9681   -2.3101   -0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2233   -3.1295    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.5638   -0.1543    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H68N12O15S/c1-17(45-34(61)24-9-7-13-52(24)41(68)26-11-8-14-53(26)40(67)22(15-27(42)58)46-36(63)28(43)18(2)54)39(66)51-12-6-10-25(51)35(62)50-30(20(4)56)37(64)47-23(16-69)33(60)49-31(21(5)57)38(65)48-29(19(3)55)32(44)59/h17-26,28-31,54-57,69H,6-16,43H2,1-5H3,(H2,42,58)(H2,44,59)(H,45,61)(H,46,63)(H,47,64)(H,48,65)(H,49,60)(H,50,62)/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
DDANCFZIEHSLSJ-XYMUKPEBSA-N

> <FORMULA>
C41H68N12O15S

> <MOLECULAR_WEIGHT>
1001.12

> <EXACT_MASS>
1000.464780712

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
102.96531907279373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2R)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-9.317870493666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.27310931984428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.939480328289793

> <JCHEM_PKA_STRONGEST_BASIC>
7.619141577598765

> <JCHEM_POLAR_SURFACE_AREA>
428.6499999999999

> <JCHEM_REFRACTIVITY>
240.49730000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023875 (POH 3)

     RDKit          3D

137139  0  0  0  0  0  0  0  0999 V2000
   -1.4576    1.4756    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.3931   -0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2759    0.0234   -0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.1256    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.7150    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.7869    0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7174   -3.2512    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.1731   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -1.7235   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399   -1.4258   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660   -1.0140    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2160   -0.6940    1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810   -0.9436   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9681   -2.3101   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2233   -3.1295    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454   -2.0834    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6747   -0.8308    0.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6932    0.0830    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5638   -0.1543    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8782    1.3481    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8320    2.3698    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6534    2.8539    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3795    2.4584    2.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7425    3.7235    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2275    1.8658    0.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2701    1.6463   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9776    0.9850   -1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6589    2.0699   -0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0068    2.8504    0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2425    2.6240   -1.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.8240    1.8633   -2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6466    2.6446   -1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.8310   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.7643   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.2033    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -2.5897    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -2.9573    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.6353    2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.6043    1.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2696   -0.4996    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.0819    2.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.7265    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -0.5355    0.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4487    0.0260   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -0.0107   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.5983   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    1.1387   -1.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4387    2.6560   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    2.9873   -1.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.0279   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.4145    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321    0.5921   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3915    0.6000   -0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6834    0.5732   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9223   -0.2419   -1.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611    1.4295   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0795    1.4304   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0624    2.0960    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4251    2.2932   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    2.5624    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0878    2.1473   -2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4514    1.9812   -2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7160    3.4709   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574   -0.7042    0.8276 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7881   -1.8050   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1422   -0.9263    1.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.9140    0.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6785   -2.4522    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -2.8149   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.2663    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.4239    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.8411    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.6916   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.6263   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -1.8772    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.5367    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -3.9153    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -3.8257   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -3.3669   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -1.6193   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -1.1685   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -0.1523   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169   -2.8132   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833   -2.2128   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0543   -3.7946    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2891   -3.6624    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8454   -2.0321    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5468   -2.3852    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724    1.0302   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8643    1.9615    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870    3.2430   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1309    1.5859    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1649    3.0291    3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4088    2.3882    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2531    1.0935   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1932    3.3502    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6356    2.3981    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8441    3.6692   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9359    0.7504   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5718    2.1422   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8534    2.1691   -3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0288    1.8031   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -2.6663   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -3.2617   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -3.5570    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3438   -1.5769    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9460   -1.0070   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.0487    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    0.6596    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    0.6998   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    3.1163   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6240    2.5346   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5631    2.1439    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3335    0.3630   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023875 (POH 3)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.458   1.476   0.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.840   0.393  -0.471  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.276   0.023  -0.361  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.640  -1.126   0.368  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.590  -1.715   0.920  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.879  -1.787   0.640  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.717  -3.251   0.101  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.211  -3.173  -1.327  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.709  -1.724  -1.474  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.040  -1.426  -0.100  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.266  -1.014   0.506  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.216  -0.694   1.718  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.581  -0.944  -0.154  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.968  -2.310  -0.741  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.223  -3.130   0.526  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.545  -2.083   1.584  0.00  0.00           C+0
HETATM   17  N   UNK     0      -9.675  -0.831   0.802  0.00  0.00           N+0
HETATM   18  C   UNK     0     -10.693   0.083   1.021  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.564  -0.154   1.939  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.878   1.348   0.260  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.832   2.370   0.473  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.653   2.854   1.842  0.00  0.00           C+0
HETATM   23  N   UNK     0     -10.380   2.458   2.977  0.00  0.00           N+0
HETATM   24  O   UNK     0      -8.742   3.724   2.021  0.00  0.00           O+0
HETATM   25  N   UNK     0     -12.227   1.866   0.516  0.00  0.00           N+0
HETATM   26  C   UNK     0     -13.270   1.646  -0.414  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.978   0.985  -1.489  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.659   2.070  -0.321  0.00  0.00           C+0
HETATM   29  N   UNK     0     -15.007   2.850   0.838  0.00  0.00           N+0
HETATM   30  C   UNK     0     -15.242   2.624  -1.610  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.824   1.863  -2.830  0.00  0.00           C+0
HETATM   32  O   UNK     0     -16.647   2.645  -1.568  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.035  -0.831  -0.370  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.468  -1.764  -1.192  0.00  0.00           O+0
HETATM   35  N   UNK     0       0.046  -1.203   0.403  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.598  -2.590   0.345  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.536  -2.957   1.826  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.505  -1.635   2.552  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.842  -0.604   1.407  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.270  -0.500   1.297  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.838  -0.082   2.436  0.00  0.00           O+0
HETATM   42  N   UNK     0       3.224  -0.727   0.304  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.613  -0.536   0.608  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.449   0.026  -0.476  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.074  -0.011  -1.651  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.695   0.598  -0.126  0.00  0.00           N+0
HETATM   47  C   UNK     0       7.686   1.139  -1.059  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.439   2.656  -1.200  0.00  0.00           C+0
HETATM   49  S   UNK     0       5.780   2.987  -1.822  0.00  0.00           S+0
HETATM   50  C   UNK     0       9.007   1.028  -0.429  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.989   1.415   0.823  0.00  0.00           O+0
HETATM   52  N   UNK     0      10.232   0.592  -0.912  0.00  0.00           N+0
HETATM   53  C   UNK     0      11.392   0.600  -0.001  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.683   0.573  -0.630  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.922  -0.242  -1.570  0.00  0.00           O+0
HETATM   56  N   UNK     0      13.761   1.430  -0.261  0.00  0.00           N+0
HETATM   57  C   UNK     0      15.079   1.430  -0.817  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.062   2.096   0.045  0.00  0.00           C+0
HETATM   59  N   UNK     0      17.425   2.293  -0.167  0.00  0.00           N+0
HETATM   60  O   UNK     0      15.599   2.562   1.157  0.00  0.00           O+0
HETATM   61  C   UNK     0      15.088   2.147  -2.181  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.451   1.981  -2.793  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.716   3.471  -2.082  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.157  -0.704   0.828  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.788  -1.805  -0.095  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.142  -0.926   1.730  0.00  0.00           O+0
HETATM   67  C   UNK     0       5.231  -1.914   0.990  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.678  -2.452   2.260  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.100  -2.815  -0.040  0.00  0.00           O+0
HETATM   70  H   UNK     0      -1.682   1.266   1.472  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.070   2.424   0.200  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.410   1.841   0.227  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.687   0.692  -1.571  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.976   0.626  -0.801  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.108  -1.877   1.748  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.651  -3.537   0.118  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.369  -3.915   0.700  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.087  -3.826  -1.488  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.390  -3.367  -2.053  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.532  -1.619  -2.189  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.806  -1.169  -1.841  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.608  -0.152  -0.884  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.217  -2.813  -1.302  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.883  -2.213  -1.355  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.054  -3.795   0.299  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.289  -3.662   0.802  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.845  -2.032   2.395  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.547  -2.385   1.985  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.872   1.030  -0.812  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.864   1.962   0.120  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.087   3.243  -0.190  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.131   1.586   3.470  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.165   3.029   3.323  0.00  0.00           H+0
HETATM   94  H   UNK     0     -12.409   2.388   1.378  0.00  0.00           H+0
HETATM   95  H   UNK     0     -15.253   1.093  -0.166  0.00  0.00           H+0
HETATM   96  H   UNK     0     -14.193   3.350   1.204  0.00  0.00           H+0
HETATM   97  H   UNK     0     -15.636   2.398   1.507  0.00  0.00           H+0
HETATM   98  H   UNK     0     -14.844   3.669  -1.714  0.00  0.00           H+0
HETATM   99  H   UNK     0     -14.936   0.750  -2.726  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.572   2.142  -3.637  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.853   2.169  -3.237  0.00  0.00           H+0
HETATM  102  H   UNK     0     -17.029   1.803  -1.983  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.565  -2.666  -0.096  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.086  -3.262  -0.210  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.418  -3.557   2.042  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.419  -3.522   1.971  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.479  -1.389   2.934  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.344  -1.577   3.242  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.414   0.328   1.773  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.946  -1.007  -0.656  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.745   0.049   1.527  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.945   0.660   0.886  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.572   0.700  -2.021  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.573   3.116  -0.202  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.181   3.031  -1.922  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.624   2.535  -3.145  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.347   0.260  -1.888  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.256   1.390   0.730  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.563   2.144   0.491  0.00  0.00           H+0
HETATM  120  H   UNK     0      15.334   0.363  -1.082  0.00  0.00           H+0
HETATM  121  H   UNK     0      18.076   1.518   0.147  0.00  0.00           H+0
HETATM  122  H   UNK     0      17.795   3.149  -0.606  0.00  0.00           H+0
HETATM  123  H   UNK     0      14.291   1.662  -2.835  0.00  0.00           H+0
HETATM  124  H   UNK     0      17.025   1.235  -2.200  0.00  0.00           H+0
HETATM  125  H   UNK     0      16.373   1.516  -3.820  0.00  0.00           H+0
HETATM  126  H   UNK     0      16.920   2.975  -2.852  0.00  0.00           H+0
HETATM  127  H   UNK     0      15.274   4.032  -2.685  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.220  -0.456   1.426  0.00  0.00           H+0
HETATM  129  H   UNK     0      10.066  -1.473  -0.879  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.238  -2.617   0.453  0.00  0.00           H+0
HETATM  131  H   UNK     0      11.683  -2.281  -0.536  0.00  0.00           H+0
HETATM  132  H   UNK     0      11.928  -0.639   2.637  0.00  0.00           H+0
HETATM  133  H   UNK     0       6.327  -1.687   1.152  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.867  -1.760   3.113  0.00  0.00           H+0
HETATM  135  H   UNK     0       5.194  -3.428   2.469  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.616  -2.671   2.171  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.158  -2.984  -0.259  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   33   73                                             
CONECT    3    2    4   74                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   80   81                                             
CONECT   10    9   11    6                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   82                                             
CONECT   14   13   15   83   84                                             
CONECT   15   14   16   85   86                                             
CONECT   16   15   17   87   88                                             
CONECT   17   16   18   13                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   89                                             
CONECT   21   20   22   90   91                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   92   93                                                  
CONECT   24   22                                                            
CONECT   25   20   26   94                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   95                                             
CONECT   29   28   96   97                                                  
CONECT   30   28   31   32   98                                             
CONECT   31   30   99  100  101                                             
CONECT   32   30  102                                                       
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37  103  104                                             
CONECT   37   36   38  105  106                                             
CONECT   38   37   39  107  108                                             
CONECT   39   38   40   35  109                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  110                                                  
CONECT   43   42   44   67  111                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  112                                                  
CONECT   47   46   48   50  113                                             
CONECT   48   47   49  114  115                                             
CONECT   49   48  116                                                       
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  117                                                  
CONECT   53   52   54   64  118                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  119                                                  
CONECT   57   56   58   61  120                                             
CONECT   58   57   59   60                                                  
CONECT   59   58  121  122                                                  
CONECT   60   58                                                            
CONECT   61   57   62   63  123                                             
CONECT   62   61  124  125  126                                             
CONECT   63   61  127                                                       
CONECT   64   53   65   66  128                                             
CONECT   65   64  129  130  131                                             
CONECT   66   64  132                                                       
CONECT   67   43   68   69  133                                             
CONECT   68   67  134  135  136                                             
CONECT   69   67  137                                                       
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    3                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   25                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   59                                                            
CONECT  122   59                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
CONECT  129   65                                                            
CONECT  130   65                                                            
CONECT  131   65                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
CONECT  137   69                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  278    0
END
Download

3D PDB for NP0023875 (POH 3)

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SMILES for NP0023875 (POH 3)
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
Download
INCHI for NP0023875 (POH 3)
InChI=1S/C41H68N12O15S/c1-17(45-34(61)24-9-7-13-52(24)41(68)26-11-8-14-53(26)40(67)22(15-27(42)58)46-36(63)28(43)18(2)54)39(66)51-12-6-10-25(51)35(62)50-30(20(4)56)37(64)47-23(16-69)33(60)49-31(21(5)57)38(65)48-29(19(3)55)32(44)59/h17-26,28-31,54-57,69H,6-16,43H2,1-5H3,(H2,42,58)(H2,44,59)(H,45,61)(H,46,63)(H,47,64)(H,48,65)(H,49,60)(H,50,62)/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1-[1-(2-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoyl)pyrrolidine-2-carbonyl]-N-[1-(2-{[(2R)-2-hydroxy-1-[(1-{[(2R)-2-hydroxy-1-{[(2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboximidateGenerator
1-[1-(2-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoyl)pyrrolidine-2-carbonyl]-N-[1-(2-{[(2R)-2-hydroxy-1-[(1-{[(2R)-2-hydroxy-1-{[(2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboximidateGenerator
1-[1-(2-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoyl)pyrrolidine-2-carbonyl]-N-[1-(2-{[(2R)-2-hydroxy-1-[(1-{[(2R)-2-hydroxy-1-{[(2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboximidic acidGenerator
Chemical FormulaC41H68N12O15S
Average Mass1001.1200 Da
Monoisotopic Mass1000.46478 Da
IUPAC Name(2S)-1-[(2R)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Traditional Name(2S)-1-[(2R)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
C[C@@H](O)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC([C@@H](C)O)C(=O)NC(CS)C(=O)NC([C@@H](C)O)C(=O)NC([C@H](C)O)C(N)=O
InChI Identifier
InChI=1S/C41H68N12O15S/c1-17(45-34(61)24-9-7-13-52(24)41(68)26-11-8-14-53(26)40(67)22(15-27(42)58)46-36(63)28(43)18(2)54)39(66)51-12-6-10-25(51)35(62)50-30(20(4)56)37(64)47-23(16-69)33(60)49-31(21(5)57)38(65)48-29(19(3)55)32(44)59/h17-26,28-31,54-57,69H,6-16,43H2,1-5H3,(H2,42,58)(H2,44,59)(H,45,61)(H,46,63)(H,47,64)(H,48,65)(H,49,60)(H,50,62)/t17?,18-,19+,20-,21-,22?,23?,24?,25?,26?,28?,29?,30?,31?/m1/s1
InChI KeyDDANCFZIEHSLSJ-XYMUKPEBSA-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
Pleurotus ostreatusNPAtlas
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-1.5ALOGPS
logP-9.3ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.94ChemAxon
pKa (Strongest Basic)7.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area428.65 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity240.5 m³·mol⁻¹ChemAxon
Polarizability102.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018904  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445699  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588371  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Asgeirsdottir SA, de Vries OM, Wessels JG: Identification of three differentially expressed hydrophobins in Pleurotus ostreatus (oyster mushroom). Microbiology (Reading). 1998 Nov;144 ( Pt 11):2961-9. doi: 10.1099/00221287-144-11-2961. [PubMed:9846731  ]