NP-MRD: Showing NP-Card for Graphiumin D (NP0014094)

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Record Information

Version

2.0

Created at

2021-01-05 23:21:13 UTC

Updated at

2021-07-15 17:16:21 UTC

NP-MRD ID

NP0014094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Graphiumin D

Provided By

NPAtlas

Description

Graphiumin D is found in Graphium. Based on a literature review very few articles have been published on Graphiumin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 12  1  0
 40 17  1  0
 39 19  1  0
 34 24  1  0
 31 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  8 54  1  0
  8 55  1  0
 12 56  1  6
 13 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  1
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 40 76  1  6
M  END


  Mrv1652307042107003D          

 76 80  0  0  0  0            999 V2000
    7.7404   -0.4668    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -1.2334   -0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9177   -0.9909   -1.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9319   -1.7370   -2.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4952   -1.4198   -2.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1018    0.0022   -2.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836    0.8964   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.1910   -2.2132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1290   -0.2082   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4160   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.7416    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.3640    1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    0.6367    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    1.1138    3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    1.5245    4.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.1114    4.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.8969    3.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.4525    3.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7598   -0.2813    1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0978   -1.9330    1.8843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.7477    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.3609    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -1.1826    1.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.4416    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.0882    0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8468    1.6834   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.9344   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    1.7128   -2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808    1.2395   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    0.5806   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    0.1522    0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1522    0.0036    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    1.9813   -1.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7872    0.7216   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5925   -2.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.8158   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.9628   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.4907   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6314    0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0271    1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7203    0.5904    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.4548    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774   -0.8430    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.9862    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -2.3208    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.0759   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -1.3548   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5788   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -2.8405   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.7735   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.0391   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.2278   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.8952   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.5038   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.2073   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.7544    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.3750    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    1.2034    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.9609    5.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.3231    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.2382    3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.1200   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.8262   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.7302    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.9345    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3970   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9298    1.4447   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2155    0.2990    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -0.9035   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795   -0.2261    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.8455   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    2.1651   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.8198   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8874   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -0.0706   -3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.1305    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 12  1  0  0  0  0
 40 17  1  0  0  0  0
 39 19  1  0  0  0  0
 34 24  1  0  0  0  0
 31 25  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 12 56  1  6  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 25 65  1  1  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 40 76  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0014094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N2O8S2/c1-4-5-6-7-19(31)12-22(33)38-21-9-11-37-16-18-14-28(40-3)25(34)29-23-17(15-36-10-8-20(23)32)13-27(29,39-2)26(35)30(28)24(18)21/h8-11,15-16,19-21,23-24,31-32H,4-7,12-14H2,1-3H3/t19-,20-,21-,23-,24-,27+,28+/m0/s1

> <INCHI_KEY>
SURGUIDISCNHFJ-WJMDBDSNSA-N

> <FORMULA>
C28H36N2O8S2

> <MOLECULAR_WEIGHT>
592.72

> <EXACT_MASS>
592.191308475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.162334806985776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2877256473333336

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.044620797630138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988982473984919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987654780260725

> <JCHEM_POLAR_SURFACE_AREA>
125.84

> <JCHEM_REFRACTIVITY>
151.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.7404   -0.4668    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -1.2334   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.9909   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -1.7370   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -1.4198   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.0022   -2.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836    0.8964   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.1910   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -0.2082   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4160   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.7416    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.3640    1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    0.6367    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    1.1138    3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    1.5245    4.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.1114    4.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.8969    3.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.4525    3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.2813    1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0978   -1.9330    1.8843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.7477    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.3609    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -1.1826    1.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.4416    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.0882    0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8468    1.6834   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.9344   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    1.7128   -2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808    1.2395   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    0.5806   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    0.1522    0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1522    0.0036    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    1.9813   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.7216   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5925   -2.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.8158   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.9628   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.4907   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6314    0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0271    1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7203    0.5904    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.4548    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774   -0.8430    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.9862    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -2.3208    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.0759   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -1.3548   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5788   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -2.8405   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.7735   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.0391   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.2278   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.8952   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.5038   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.2073   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.7544    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.3750    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    1.2034    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.9609    5.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.3231    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.2382    3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.1200   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.8262   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.7302    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.9345    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3970   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9298    1.4447   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2155    0.2990    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -0.9035   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795   -0.2261    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.8455   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    2.1651   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.8198   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8874   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -0.0706   -3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.1305    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 12  1  0
 40 17  1  0
 39 19  1  0
 34 24  1  0
 31 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  8 54  1  0
  8 55  1  0
 12 56  1  6
 13 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  1
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 40 76  1  6
M  END

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       7.740  -0.467   0.769  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.731  -1.233  -0.052  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.918  -0.991  -1.532  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.932  -1.737  -2.364  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.495  -1.420  -2.102  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.102   0.002  -2.328  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.784   0.896  -1.537  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.593   0.191  -2.213  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.129  -0.208  -0.840  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.957  -1.416  -0.548  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.881   0.742   0.131  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.442   0.364   1.424  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.577   0.637   2.325  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.722   1.114   3.540  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.649   1.525   4.353  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.311   1.111   4.276  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.318   0.897   3.134  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.758   0.453   3.088  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.760  -0.281   1.749  0.00  0.00           C+0
HETATM   20  S   UNK     0      -1.098  -1.933   1.884  0.00  0.00           S+0
HETATM   21  C   UNK     0      -1.202  -2.748   0.270  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.183  -0.361   1.312  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.901  -1.183   1.924  0.00  0.00           O+0
HETATM   24  N   UNK     0      -3.687   0.442   0.269  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.952   1.088   0.046  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.847   1.683  -1.299  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.728   1.934  -2.213  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.107   1.713  -2.215  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.881   1.240  -1.171  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.409   0.581  -0.130  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.081   0.152   0.276  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.152   0.004   1.697  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.368   1.981  -1.425  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.787   0.722  -0.834  0.00  0.00           C+0
HETATM   35  S   UNK     0      -2.704  -0.593  -2.055  0.00  0.00           S+0
HETATM   36  C   UNK     0      -4.232  -0.816  -2.966  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.405   0.963  -0.339  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.594   1.491  -1.133  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.968   0.631   0.960  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.175   1.027   1.771  0.00  0.00           C+0
HETATM   41  H   UNK     0       7.720   0.590   0.385  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.487  -0.455   1.844  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.777  -0.843   0.604  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.720  -0.986   0.293  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.871  -2.321   0.139  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.919   0.076  -1.732  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.939  -1.355  -1.858  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.106  -1.579  -3.465  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.119  -2.841  -2.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.196  -1.774  -1.092  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.885  -2.039  -2.819  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.333   0.228  -3.411  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.319   0.895  -0.645  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.131  -0.504  -2.933  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.286   1.207  -2.463  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.333  -0.754   1.409  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.547   0.375   1.869  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.721   1.203   3.954  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.235   0.961   5.214  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.431   1.323   3.015  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.995  -0.238   3.896  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.679  -2.120  -0.475  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.260  -2.826  -0.074  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.690  -3.730   0.273  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.105   1.935   0.791  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.334   2.397  -3.142  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.930   1.445  -1.254  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.216   0.299   0.573  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.883  -0.904  -0.073  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.080  -0.226   1.956  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.191   2.845  -0.739  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.085   2.165  -2.457  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.156  -1.820  -3.479  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.114  -0.887  -2.326  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.357  -0.071  -3.787  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.316   2.131   1.542  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7    8   52                                             
CONECT    7    6   53                                                       
CONECT    8    6    9   54   55                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   40   56                                             
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   59                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   22   39                                             
CONECT   20   19   21                                                       
CONECT   21   20   62   63   64                                             
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   31   65                                             
CONECT   26   25   27   33                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   67                                                  
CONECT   30   29   31   68                                                  
CONECT   31   30   32   25   69                                             
CONECT   32   31   70                                                       
CONECT   33   26   34   71   72                                             
CONECT   34   33   35   37   24                                             
CONECT   35   34   36                                                       
CONECT   36   35   73   74   75                                             
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   19                                                  
CONECT   40   39   12   17   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    7.7404   -0.4668    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -1.2334   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.9909   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -1.7370   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -1.4198   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.0022   -2.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836    0.8964   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.1910   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -0.2082   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4160   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.7416    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.3640    1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    0.6367    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    1.1138    3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    1.5245    4.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.1114    4.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.8969    3.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.4525    3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.2813    1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0978   -1.9330    1.8843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.7477    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.3609    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -1.1826    1.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.4416    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.0882    0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8468    1.6834   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.9344   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    1.7128   -2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808    1.2395   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    0.5806   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    0.1522    0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1522    0.0036    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    1.9813   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.7216   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5925   -2.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.8158   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.9628   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.4907   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6314    0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0271    1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7203    0.5904    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.4548    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774   -0.8430    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.9862    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -2.3208    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.0759   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -1.3548   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5788   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -2.8405   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.7735   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.0391   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.2278   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.8952   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.5038   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.2073   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.7544    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.3750    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    1.2034    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.9609    5.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.3231    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.2382    3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.1200   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.8262   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.7302    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.9345    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3970   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9298    1.4447   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2155    0.2990    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -0.9035   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795   -0.2261    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.8455   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    2.1651   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.8198   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8874   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -0.0706   -3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.1305    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 12  1  0
 40 17  1  0
 39 19  1  0
 34 24  1  0
 31 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  8 54  1  0
  8 55  1  0
 12 56  1  6
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 16 59  1  0
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 21 62  1  0
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 27 66  1  0
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 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 40 76  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,12R,15S,16S)-16-Hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0,.0,.0,]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoic acid	Generator
(1R,4S,5S,12R,15S,16S)-16-Hydroxy-1,12-bis(methylsulphanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0,.0,.0,]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate	Generator
(1R,4S,5S,12R,15S,16S)-16-Hydroxy-1,12-bis(methylsulphanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0,.0,.0,]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoic acid	Generator

Chemical Formula

C₂₈H₃₆N₂O₈S₂

Average Mass

592.7200 Da

Monoisotopic Mass

592.19131 Da

IUPAC Name

(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate

Traditional Name

(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@]3(SC)N([C@H]12)C(=O)[C@@]1(CC2=COC=C[C@H](O)[C@H]2N1C3=O)SC

InChI Identifier

InChI=1S/C28H36N2O8S2/c1-4-5-6-7-19(31)12-22(33)38-21-9-11-37-16-18-14-28(40-3)25(34)29-23-17(15-36-10-8-20(23)32)13-27(29,39-2)26(35)30(28)24(18)21/h8-11,15-16,19-21,23-24,31-32H,4-7,12-14H2,1-3H3/t19-,20-,21-,23-,24-,27+,28+/m0/s1

InChI Key

SURGUIDISCNHFJ-WJMDBDSNSA-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
Graphium	NPAtlas	25899125

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	2.17	ALOGPS
logP	2.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.96 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015049

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40256645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Graphiumin D (NP0014094)

MOL for NP0014094 (Graphiumin D)

3D MOL for NP0014094 (Graphiumin D)

3D SDF for NP0014094 (Graphiumin D)

3D-SDF for NP0014094 (Graphiumin D)

PDB for NP0014094 (Graphiumin D)

3D PDB for NP0014094 (Graphiumin D)

SMILES for NP0014094 (Graphiumin D)

INCHI for NP0014094 (Graphiumin D)

Structure for NP0014094 (Graphiumin D)

3D Structure for NP0014094 (Graphiumin D)