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Showing NP-Card for POH 1 (NP0023873)

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Record Information
Version2.0
Created at2021-01-06 08:54:15 UTC
Updated at2021-07-15 17:42:55 UTC
NP-MRD IDNP0023873
Secondary Accession NumbersNone
Natural Product Identification
Common NamePOH 1
Provided ByNPAtlasNPAtlas Logo
Description POH 1 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 4-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-4-{[(3R)-3-hydroxy-1-(2-{[1-({1-[(1-{[(2S)-2-hydroxy-1-({2-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}butanoic acid (PMID: 33553443) (PMID: 31658544) (PMID: 26854600) (PMID: 25174385).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023873 (POH 1)


  Mrv1652307042108213D          

139140  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023873 (POH 1)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   10.6834   -2.7220   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -2.0625    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3901   -1.0920   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -2.0883   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.5165    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5268    0.7064    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.4967    2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8308   -0.6877    1.8862 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.0501   -1.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1658    1.2125   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814    0.2918   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8388    1.4767   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2171    1.5588   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6865    2.7973   -0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1426    0.6216    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2057   -0.8019    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393   -0.9861    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    0.1919    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362    1.0394    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5772    0.7440   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9243    0.7587    0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971    0.4585   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144   -2.8873    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023873 (POH 1)


  Mrv1652307042108213D          

139140  0  0  0  0            999 V2000
   10.6834   -2.7220   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1401   -2.0883   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023873

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20+,21+,22-,23-,24+,25-,30-,31-,32+/m1/s1

> <INCHI_KEY>
VQUWZPAMNLOCKJ-CMMHUCOGSA-N

> <FORMULA>
C41H67N13O17S

> <MOLECULAR_WEIGHT>
1046.12

> <EXACT_MASS>
1045.449858923

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.6246265836929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-{[(2S,3R)-1-[(2R)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-2-carbamoyl-1-{[(1R,2S)-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-13.305322950353071

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.942845214006251

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7823266174874757

> <JCHEM_PKA_STRONGEST_BASIC>
7.61925016691289

> <JCHEM_POLAR_SURFACE_AREA>
497.5999999999999

> <JCHEM_REFRACTIVITY>
245.75480000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-{[(2S,3R)-1-[(2R)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-2-carbamoyl-1-{[(1R,2S)-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023873 (POH 1)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   10.6834   -2.7220   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -2.0625    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6429   -3.1173    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9074   -1.0122   -0.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6374   -0.5656   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -1.0920   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -2.0883   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.5165    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5268    0.7064    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.4967    2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.5746    3.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.6548    2.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.4514   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.1002   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.7713   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.8317   -0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6510   -1.6341    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.6877    1.8862 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.0501   -1.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.4538   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7272   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.2797   -1.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0621    1.7112   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    2.4864   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.5822    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    3.5008    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    2.1092    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.4553   -0.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -1.6377   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -2.6526   -0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   -1.8700    0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6330   -2.3266    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.0820    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.0650    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954   -0.5945    0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161   -0.0864   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    1.1042    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705   -0.7986   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4096    0.0714   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7486   -0.2204   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0591   -1.3080   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8248    0.7818   -1.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4293    2.0716   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3825    3.1953   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9575    4.4115   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320    4.4548    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7644    5.5569   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1176    0.3013   -1.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4732   -0.0574    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5111    0.0843    0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7589   -0.5509    0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6360   -0.8781    2.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3095   -1.7181   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.6542   -2.0965    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4707   -1.4439   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726   -1.0445   -2.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3561   -1.7663   -3.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.1374   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    0.1774   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    1.2125   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814    0.2918   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8388    1.4767   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2171    1.5588   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6865    2.7973   -0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1426    0.6216    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2057   -0.8019    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393   -0.9861    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    0.1919    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362    1.0394    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5772    0.7440   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9243    0.7587    0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971    0.4585   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144   -2.8873    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3499   -3.7802   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268   -2.1783   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -1.6890    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -2.8673    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337   -1.4848   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    0.3074    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -1.2890    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.0525    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    1.5565    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    2.4812    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    1.5017    4.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.5844   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.6161   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -2.5008    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -2.1364    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.5727    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.0777   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.0497   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    2.1113   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.1379   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    3.6069   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    2.6408    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    4.4800    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    3.1210    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.2389   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -2.6317   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -3.1895    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -2.6244    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.1191    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -0.9834    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    0.5638    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773    0.7195    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -1.7673   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1825    0.9927   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219    1.0312   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4517    2.3648   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2345    1.8950    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4441    3.4865   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4377    2.9211   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6888    5.5736   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8655    0.1893   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5127    0.2830    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3890   -1.5099    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7154   -1.3569    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6409   -2.6138   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5054   -2.8241    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0830   -1.1933    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3267   -2.5230   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0972   -0.6624   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -1.6836   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -1.0926   -4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -2.5718   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2596    2.3579   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    1.6817   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1654   -1.1104   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6447   -0.9672    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5048   -0.1644    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822    2.1361    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3367   -0.1033    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5301    1.5981    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for NP0023873 (POH 1)

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      10.683  -2.722  -0.559  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.547  -2.063   0.250  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.643  -3.117   0.488  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.907  -1.012  -0.612  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.637  -0.566  -0.003  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.390  -1.092  -0.134  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.140  -2.088  -0.863  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.225  -0.517   0.585  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.527   0.706   1.417  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.461   0.497   2.530  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.929   1.575   3.356  0.00  0.00           N+0
HETATM   12  O   UNK     0       6.896  -0.655   2.808  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.016  -0.451  -0.106  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.992  -0.100  -1.005  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.076   0.771  -1.891  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.664  -0.832  -0.899  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.651  -1.634   0.376  0.00  0.00           C+0
HETATM   18  S   UNK     0       1.831  -0.688   1.886  0.00  0.00           S+0
HETATM   19  N   UNK     0       0.544   0.050  -1.091  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.747  -0.454  -1.248  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.844  -1.727  -1.202  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.004   0.280  -1.473  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.062   1.711  -1.269  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.946   2.486  -0.076  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.911   2.582   0.892  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.232   3.501   2.026  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.205   2.109   1.068  0.00  0.00           O+0
HETATM   28  N   UNK     0      -3.079  -0.455  -0.837  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.399  -1.638  -0.304  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.692  -2.653  -0.209  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.783  -1.870   0.295  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.633  -2.327   1.767  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.188  -1.082   2.479  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.628   0.065   1.573  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.395  -0.595   0.490  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.516  -0.086  -0.184  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.856   1.104   0.189  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.271  -0.799  -1.211  0.00  0.00           C+0
HETATM   39  N   UNK     0      -8.410   0.071  -1.528  0.00  0.00           N+0
HETATM   40  C   UNK     0      -9.749  -0.220  -1.254  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.059  -1.308  -0.723  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.825   0.782  -1.589  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.429   2.072  -0.867  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.383   3.195  -1.076  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.957   4.412  -0.362  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.932   4.455   0.323  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.764   5.557  -0.477  0.00  0.00           O+0
HETATM   48  N   UNK     0     -12.118   0.301  -1.201  0.00  0.00           N+0
HETATM   49  C   UNK     0     -12.473  -0.057   0.118  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.511   0.084   0.970  0.00  0.00           O+0
HETATM   51  C   UNK     0     -13.759  -0.551   0.607  0.00  0.00           C+0
HETATM   52  N   UNK     0     -13.636  -0.878   2.023  0.00  0.00           N+0
HETATM   53  C   UNK     0     -14.309  -1.718  -0.161  0.00  0.00           C+0
HETATM   54  C   UNK     0     -15.654  -2.096   0.416  0.00  0.00           C+0
HETATM   55  O   UNK     0     -14.471  -1.444  -1.507  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.473  -1.044  -2.495  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.356  -1.766  -3.495  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.045   0.137  -3.040  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.719   0.177  -0.809  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.166   1.212  -1.330  0.00  0.00           O+0
HETATM   61  N   UNK     0      11.081   0.292  -0.457  0.00  0.00           N+0
HETATM   62  C   UNK     0      11.839   1.477  -0.627  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.217   1.559  -0.250  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.687   2.797  -0.346  0.00  0.00           O+0
HETATM   65  N   UNK     0      14.143   0.622   0.186  0.00  0.00           N+0
HETATM   66  C   UNK     0      14.206  -0.802   0.286  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.539  -0.986   1.762  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.491   0.192   2.039  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.436   1.039   0.814  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.577   0.744  -0.062  0.00  0.00           C+0
HETATM   71  N   UNK     0      17.924   0.759   0.459  0.00  0.00           N+0
HETATM   72  O   UNK     0      16.497   0.459  -1.293  0.00  0.00           O+0
HETATM   73  H   UNK     0      11.514  -2.887   0.144  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.350  -3.780  -0.821  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.927  -2.178  -1.474  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.925  -1.689   1.181  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.970  -2.867   1.151  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.634  -1.485  -1.565  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.800   0.307   0.584  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.986  -1.289   1.451  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.576   1.052   1.862  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.846   1.557   0.756  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.105   2.481   2.874  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.090   1.502   4.373  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.716   0.584  -0.823  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.566  -1.616  -1.703  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.352  -2.501   0.322  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.645  -2.136   0.443  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.318   0.573   1.601  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.784   1.078  -1.154  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.174   0.050  -2.580  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.004   2.111  -1.829  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.266   2.138  -2.014  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.947   3.607  -0.510  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.002   2.641   0.442  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.967   4.480   1.851  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.685   3.121   2.877  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.973   0.239  -0.890  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.337  -2.632  -0.224  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.974  -3.189   1.867  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.693  -2.624   2.059  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.066  -1.119   2.570  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.644  -0.983   3.482  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.724   0.564   1.263  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.277   0.720   2.163  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.585  -1.767  -0.831  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.182   0.993  -2.019  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.822   1.031  -2.656  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.452   2.365  -1.308  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.235   1.895   0.212  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.444   3.486  -2.165  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.438   2.921  -0.796  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.689   5.574  -0.086  0.00  0.00           H+0
HETATM  114  H   UNK     0     -12.866   0.189  -1.937  0.00  0.00           H+0
HETATM  115  H   UNK     0     -14.513   0.283   0.502  0.00  0.00           H+0
HETATM  116  H   UNK     0     -14.389  -1.510   2.350  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.715  -1.357   2.219  0.00  0.00           H+0
HETATM  118  H   UNK     0     -13.641  -2.614  -0.103  0.00  0.00           H+0
HETATM  119  H   UNK     0     -15.505  -2.824   1.243  0.00  0.00           H+0
HETATM  120  H   UNK     0     -16.083  -1.193   0.899  0.00  0.00           H+0
HETATM  121  H   UNK     0     -16.327  -2.523  -0.366  0.00  0.00           H+0
HETATM  122  H   UNK     0     -15.097  -0.662  -1.578  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.591  -1.684  -2.331  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.908  -1.093  -4.154  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.827  -2.572  -4.035  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.125  -2.302  -2.840  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.656   0.468  -3.773  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.502  -0.543  -0.012  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.260   2.358  -0.196  0.00  0.00           H+0
HETATM  130  H   UNK     0      11.806   1.682  -1.771  0.00  0.00           H+0
HETATM  131  H   UNK     0      15.165  -1.110  -0.301  0.00  0.00           H+0
HETATM  132  H   UNK     0      13.439  -1.416  -0.113  0.00  0.00           H+0
HETATM  133  H   UNK     0      13.645  -0.967   2.400  0.00  0.00           H+0
HETATM  134  H   UNK     0      15.142  -1.905   1.922  0.00  0.00           H+0
HETATM  135  H   UNK     0      15.021   0.801   2.869  0.00  0.00           H+0
HETATM  136  H   UNK     0      16.505  -0.164   2.300  0.00  0.00           H+0
HETATM  137  H   UNK     0      15.382   2.136   1.067  0.00  0.00           H+0
HETATM  138  H   UNK     0      18.337  -0.103   0.891  0.00  0.00           H+0
HETATM  139  H   UNK     0      18.530   1.598   0.420  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3    4   76                                             
CONECT    3    2   77                                                       
CONECT    4    2    5   59   78                                             
CONECT    5    4    6   79                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13   80                                             
CONECT    9    8   10   81   82                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   83   84                                                  
CONECT   12   10                                                            
CONECT   13    8   14   85                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   86                                             
CONECT   17   16   18   87   88                                             
CONECT   18   17   89                                                       
CONECT   19   16   20   90                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   91                                             
CONECT   23   22   24   92   93                                             
CONECT   24   23   25   94   95                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   96   97                                                  
CONECT   27   25                                                            
CONECT   28   22   29   98                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34  102  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36   31                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   56  106                                             
CONECT   39   38   40  107                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48  108                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45  111  112                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  113                                                       
CONECT   48   42   49  114                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53  115                                             
CONECT   52   51  116  117                                                  
CONECT   53   51   54   55  118                                             
CONECT   54   53  119  120  121                                             
CONECT   55   53  122                                                       
CONECT   56   38   57   58  123                                             
CONECT   57   56  124  125  126                                             
CONECT   58   56  127                                                       
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  128                                                  
CONECT   62   61   63  129  130                                             
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69                                                  
CONECT   66   65   67  131  132                                             
CONECT   67   66   68  133  134                                             
CONECT   68   67   69  135  136                                             
CONECT   69   68   70   65  137                                             
CONECT   70   69   71   72                                                  
CONECT   71   70  138  139                                                  
CONECT   72   70                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82    9                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   13                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   62                                                            
CONECT  131   66                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
CONECT  134   67                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
CONECT  137   69                                                            
CONECT  138   71                                                            
CONECT  139   71                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0023873 (POH 1)

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SMILES for NP0023873 (POH 1)
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[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])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])S[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]
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INCHI for NP0023873 (POH 1)
InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20+,21+,22-,23-,24+,25-,30-,31-,32+/m1/s1
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Synonyms
ValueSource
4-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-4-{[(3R)-3-hydroxy-1-(2-{[1-({1-[(1-{[(2S)-2-hydroxy-1-({2-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}butanoateGenerator
4-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-4-{[(3R)-3-hydroxy-1-(2-{[1-({1-[(1-{[(2S)-2-hydroxy-1-({2-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}butanoateGenerator
4-{[(3R)-2-amino-1,3-dihydroxybutylidene]amino}-4-{[(3R)-3-hydroxy-1-(2-{[1-({1-[(1-{[(2S)-2-hydroxy-1-({2-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC41H67N13O17S
Average Mass1046.1200 Da
Monoisotopic Mass1045.44986 Da
IUPAC Name(4S)-4-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-{[(2S,3R)-1-[(2R)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-2-carbamoyl-1-{[(1R,2S)-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid
Traditional Name(4S)-4-[(2R,3R)-2-amino-3-hydroxybutanamido]-4-{[(2S,3R)-1-[(2R)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-2-carbamoyl-1-{[(1R,2S)-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](O)C(N)C(=O)NC(CCC(O)=O)C(=O)NC([C@@H](C)O)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC([C@H](C)O)C(=O)NCC(=O)N1CCCC1C(N)=O
InChI Identifier
InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20?,21?,22?,23?,24?,25?,30?,31?,32?/m1/s1
InChI KeyVQUWZPAMNLOCKJ-CMMHUCOGSA-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-2.6ALOGPS
logP-13ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)7.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area497.6 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity245.75 m³·mol⁻¹ChemAxon
Polarizability105.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012026  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445681  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586453  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kim JY, Kang MW, Lee HW, Noh KC: Suprascapular Nerve Block Is an Effective Pain Control Method in Patients Undergoing Arthroscopic Rotator Cuff Repair: A Randomized Controlled Trial. Orthop J Sports Med. 2021 Jan 22;9(1):2325967120970906. doi: 10.1177/2325967120970906. eCollection 2021 Jan. [PubMed:33553443  ] 
  2. Wang ZW, Chen Y, Cheng FJ, Chen XQ, Yang Y, Lu KZ: [Preliminary study on effect of intraoperative goal-directed fluid management on pulmonary function and oxygen dynamics in patients with severe burns]. Zhonghua Shao Shang Za Zhi. 2019 Oct 20;35(10):733-739. doi: 10.3760/cma.j.issn.1009-2587.2019.10.006. [PubMed:31658544  ] 
  3. Yan T, Zhang D, Jiang X, Zhang Q, Huang Y: [Effects of hypoxia of different duration on movement and proliferation of human epidermal cell line HaCaT]. Zhonghua Shao Shang Za Zhi. 2014 Jun;30(3):231-6. [PubMed:25174385  ]