NP-MRD: Showing NP-Card for Emethallicin B (NP0011480)

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Record Information

Version

2.0

Created at

2021-01-05 21:09:21 UTC

Updated at

2021-07-15 17:09:03 UTC

NP-MRD ID

NP0011480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emethallicin B

Provided By

NPAtlas

Description

Emethallicin B is found in Emericella. Emethallicin B was first documented in 1990 (PMID: 2337952). Based on a literature review very few articles have been published on (1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]Pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 76 83  0  0  0  0            999 V2000
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    4.7001   -0.5330    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
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    7.0181    3.2918    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9039    0.0090   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7111    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -2.5978   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 29 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 22 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
  9  4  1  0
 48 11  1  0
 48 15  1  0
 43 17  1  0
 47 17  1  0
 42 22  1  0
 41 24  1  0
 40 35  1  0
  3 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  1
 33 68  1  1
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  1
 48 76  1  1
M  END


  Mrv1652307012121543D          

 76 83  0  0  0  0            999 V2000
    4.7076    0.5490    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -0.5330    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.5882    1.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9731    0.7446    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    1.0731    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3382    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.2918    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    2.9794    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    1.7271    2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5952    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.5171   -1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1907   -2.3385   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -3.2358   -2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -3.4993   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -2.8165   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.8115   -1.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2006   -1.3212   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3147   -0.5180   -3.2656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    1.5975   -3.1177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.3661   -1.9068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.2272    0.1115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.6868    0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0607    0.7795    2.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0861    0.1813    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.3732    4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.1169    4.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -1.0115    4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.1566    3.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.3790    1.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0509   -0.7789    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    0.0737    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.2191    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.2638   -0.9797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5447   -1.4900   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.8201   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    1.8562   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    2.8439   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    2.8221   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.7889   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.7909   -2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.6613    1.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4481    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.1123   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -1.5676   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.3383   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.2130   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8870   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.9257   -1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7098   -0.8636    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.3649    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.3353    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184    2.6121    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    4.2784    3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    3.7044    3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    1.4892    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.4083   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -2.2330   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -3.8361   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -4.2383   -3.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -3.4237   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.2165   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.2814    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    1.8425    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    1.0401    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.6467    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -1.8892    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.6815    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -0.3151   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.6349   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    1.9232   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757    3.6777   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    3.6143   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    1.7820   -4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0090   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7111    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -2.5978   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9  4  1  0  0  0  0
 48 11  1  0  0  0  0
 48 15  1  0  0  0  0
 43 17  1  0  0  0  0
 47 17  1  0  0  0  0
 42 22  1  0  0  0  0
 41 24  1  0  0  0  0
 40 35  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  1  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  1  0  0  0
 48 76  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SSSS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])OC(=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C5([H])[H])C(=O)N4[C@]12[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1

> <INCHI_KEY>
DWIZDFTWKPAWJV-TYQBLOPUSA-N

> <FORMULA>
C34H28N2O8S4

> <MOLECULAR_WEIGHT>
720.84

> <EXACT_MASS>
720.072850566

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
69.14585885826654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.0495466156666655

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.989053256310395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115788105689831

> <JCHEM_POLAR_SURFACE_AREA>
122.68

> <JCHEM_REFRACTIVITY>
183.05609999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-((1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
    4.7076    0.5490    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -0.5330    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.5882    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    0.7446    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    1.0731    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3382    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.2918    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    2.9794    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    1.7271    2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5952    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.5171   -1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1907   -2.3385   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -3.2358   -2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -3.4993   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -2.8165   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.8115   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -1.3212   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3147   -0.5180   -3.2656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    1.5975   -3.1177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.3661   -1.9068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.2272    0.1115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.6868    0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0607    0.7795    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.1813    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.3732    4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.1169    4.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -1.0115    4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.1566    3.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.3790    1.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0509   -0.7789    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    0.0737    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.2191    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.2638   -0.9797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5447   -1.4900   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.8201   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    1.8562   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    2.8439   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    2.8221   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.7889   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.7909   -2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.6613    1.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4481    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.1123   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -1.5676   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.3383   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.2130   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8870   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.9257   -1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7098   -0.8636    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.3649    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.3353    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184    2.6121    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    4.2784    3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    3.7044    3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    1.4892    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.4083   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -2.2330   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -3.8361   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -4.2383   -3.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -3.4237   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.2165   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.2814    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    1.8425    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    1.0401    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.6467    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -1.8892    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.6815    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -0.3151   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.6349   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    1.9232   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757    3.6777   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    3.6143   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    1.7820   -4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0090   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7111    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -2.5978   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 29 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 22 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
  9  4  1  0
 48 11  1  0
 48 15  1  0
 43 17  1  0
 47 17  1  0
 42 22  1  0
 41 24  1  0
 40 35  1  0
  3 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  1
 33 68  1  1
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  1
 48 76  1  1
M  END

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  O   UNK     0       4.708   0.549   0.041  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.700  -0.533   0.671  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.387  -0.588   1.990  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.973   0.745   2.267  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.271   1.073   1.937  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.809   2.338   2.198  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.018   3.292   2.806  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.728   2.979   3.139  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.203   1.727   2.878  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.059  -1.595   0.102  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.386  -1.517  -1.190  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.191  -2.338  -2.099  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.672  -3.236  -2.890  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.234  -3.499  -2.922  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.484  -2.817  -2.120  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.023  -2.812  -1.895  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.201  -1.321  -1.683  0.00  0.00           C+0
HETATM   18  S   UNK     0      -0.315  -0.518  -3.266  0.00  0.00           S+0
HETATM   19  S   UNK     0      -0.151   1.597  -3.118  0.00  0.00           S+0
HETATM   20  S   UNK     0      -1.711   2.366  -1.907  0.00  0.00           S+0
HETATM   21  S   UNK     0      -1.118   2.227   0.112  0.00  0.00           S+0
HETATM   22  C   UNK     0      -0.356   0.687   0.555  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.061   0.780   2.016  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.086   0.181   2.737  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.368   0.373   4.009  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.404  -0.117   4.823  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.393  -1.012   4.355  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.803  -1.157   3.115  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.289  -0.379   1.913  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.051  -0.779   0.787  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.970   0.074   0.187  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.093   1.219   0.683  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.811  -0.264  -0.980  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.545  -1.490  -1.546  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.690   0.820  -1.984  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.600   1.856  -2.033  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.478   2.844  -2.985  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.439   2.822  -3.918  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.535   1.789  -3.865  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.665   0.791  -2.896  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.848  -0.661   1.786  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.252  -0.448   0.489  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.355  -1.112  -0.780  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.472  -1.568  -1.205  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.857   0.338  -0.274  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.751   1.213  -0.349  0.00  0.00           O+0
HETATM   47  N   UNK     0       0.995  -0.887  -0.928  0.00  0.00           N+0
HETATM   48  C   UNK     0       1.994  -1.926  -1.087  0.00  0.00           C+0
HETATM   49  H   UNK     0       4.710  -0.864   2.821  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.184  -1.365   1.996  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.896   0.335   1.462  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.818   2.612   1.948  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.409   4.278   3.020  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.064   3.704   3.624  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.175   1.489   3.146  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.502  -0.408  -1.501  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.286  -2.233  -2.155  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.286  -3.836  -3.571  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.834  -4.238  -3.597  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.219  -3.424  -1.017  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.563  -3.216  -2.754  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.021   0.281   2.205  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.137   1.843   2.324  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.661   1.040   4.522  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.862  -1.647   5.105  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.567  -1.889   2.954  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.476   0.682   2.206  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.905  -0.315  -0.633  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.212  -1.635  -2.259  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.422   1.923  -1.338  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.176   3.678  -3.054  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.354   3.614  -4.672  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.729   1.782  -4.595  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.904   0.009  -2.929  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.689  -1.711   2.149  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.961  -2.598  -0.134  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   49   50                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9   54                                                  
CONECT    9    8    4   55                                                  
CONECT   10    2   11                                                       
CONECT   11   10   12   48   56                                             
CONECT   12   11   13   57                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   43   47                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45   42                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   41                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   41   67                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   68                                             
CONECT   34   33   69                                                       
CONECT   35   33   36   40                                                  
CONECT   36   35   37   70                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40   73                                                  
CONECT   40   39   35   74                                                  
CONECT   41   29   42   24   75                                             
CONECT   42   41   43   22                                                  
CONECT   43   42   44   17                                                  
CONECT   44   43                                                            
CONECT   45   22   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   17                                                  
CONECT   48   47   11   15   76                                             
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   48                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

RDKit          3D

76 83  0  0  0  0  0  0  0  0999 V2000
    4.7076    0.5490    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -0.5330    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.5882    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    0.7446    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    1.0731    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3382    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.2918    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    2.9794    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    1.7271    2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5952    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.5171   -1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1907   -2.3385   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -3.2358   -2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -3.4993   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -2.8165   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.8115   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -1.3212   -1.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3147   -0.5180   -3.2656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    1.5975   -3.1177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.3661   -1.9068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.2272    0.1115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.6868    0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0607    0.7795    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.1813    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.3732    4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.1169    4.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -1.0115    4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.1566    3.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.3790    1.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0509   -0.7789    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    0.0737    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.2191    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.2638   -0.9797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5447   -1.4900   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.8201   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    1.8562   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    2.8439   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    2.8221   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.7889   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.7909   -2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.6613    1.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4481    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.1123   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -1.5676   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.3383   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.2130   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8870   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.9257   -1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7098   -0.8636    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.3649    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.3353    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184    2.6121    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    4.2784    3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    3.7044    3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    1.4892    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.4083   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -2.2330   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -3.8361   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -4.2383   -3.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -3.4237   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.2165   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.2814    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    1.8425    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    1.0401    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.6467    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -1.8892    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.6815    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -0.3151   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -1.6349   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    1.9232   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757    3.6777   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    3.6143   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    1.7820   -4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0090   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7111    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -2.5978   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
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 15 16  1  0
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 23 24  1  0
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 26 27  1  0
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 28 29  1  0
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 31 33  1  0
 33 34  1  0
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 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
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 29 41  1  0
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 47 48  1  0
  9  4  1  0
 48 11  1  0
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 47 17  1  0
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  3 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
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  8 54  1  0
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 41 75  1  1
 48 76  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0,.0,.0,.0,]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetic acid	Generator

Chemical Formula

C₃₄H₂₈N₂O₈S₄

Average Mass

720.8400 Da

Monoisotopic Mass

720.07285 Da

IUPAC Name

(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate

Traditional Name

(R)-((1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate)

CAS Registry Number

Not Available

SMILES

O[C@@H](C(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=CC=C[C@H](OC(=O)CC7=CC=CC=C7)[C@H]6N5C3=O)C(=O)N4[C@H]12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1

InChI Key

DWIZDFTWKPAWJV-TYQBLOPUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Emericella	NPAtlas	2337952

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	5.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.06 m³·mol⁻¹	ChemAxon
Polarizability	69.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013496

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawahara N, Nozawa K, Yamazaki M, Nakajima S, Kawai K: Structures of novel epipolythiodioxopiperazines, emethallicins B, C, and D, potent inhibitors of histamine release, from Emericella heterothallica. Chem Pharm Bull (Tokyo). 1990 Jan;38(1):73-8. doi: 10.1248/cpb.38.73. [PubMed:2337952 ]

Showing NP-Card for Emethallicin B (NP0011480)

MOL for NP0011480 (Emethallicin B)

3D MOL for NP0011480 (Emethallicin B)

3D SDF for NP0011480 (Emethallicin B)

3D-SDF for NP0011480 (Emethallicin B)

PDB for NP0011480 (Emethallicin B)

3D PDB for NP0011480 (Emethallicin B)

SMILES for NP0011480 (Emethallicin B)

INCHI for NP0011480 (Emethallicin B)

Structure for NP0011480 (Emethallicin B)

3D Structure for NP0011480 (Emethallicin B)