NP-MRD: Showing NP-Card for Streptoseomycin (NP0017973)

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Record Information

Version

2.0

Created at

2021-01-06 02:36:19 UTC

Updated at

2021-07-15 17:26:57 UTC

NP-MRD ID

NP0017973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptoseomycin

Provided By

NPAtlas

Description

Streptoseomycin is found in Streptomyces seoulensis. Streptoseomycin was first documented in 2018 (PMID: 29697266).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

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M  END

     RDKit          3D

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    3.0781   -0.7371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -2.4436    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.9713   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.3811    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.7682    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    0.8290   -1.1309 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 37  3  1  0
 15  5  1  0
 35 20  1  0
 14  8  1  0
 42 27  1  0
 16 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 14 61  1  6
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  6
 21 67  1  0
 21 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 35 79  1  1
 41 80  1  0
M  END


  Mrv1652307042107383D          

 80 85  0  0  0  0            999 V2000
   -2.3719   -3.1836    4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -1.8628    4.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.3270    3.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1775    2.7106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0534   -0.4898    1.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5211   -0.7653    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.8940    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.4162   -0.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4519    0.8720   -1.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5388    1.9458   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6231    2.2974   -1.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0803    0.9526   -2.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8871    1.0502   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.0153   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388    0.5910    0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0251    1.3899    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.5373    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    2.9394    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    1.2740    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.0939    0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4051    0.6082   -0.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2196    1.6993   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.9817   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    3.0605   -2.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    1.0692   -2.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3411    1.2085   -1.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7091    0.6525   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -0.5436   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.6264   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -2.2155   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.8233   -0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.6852    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4952   -1.9202    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2428   -3.3065    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.0579    0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6239   -0.6513    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.9553    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.9303    4.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.6069   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   -1.5776   -2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    0.6005   -1.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.4215   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.5997   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -3.1920    3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -3.6283    5.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -3.7375    3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.1271    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.6883    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    0.0331    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.4913    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -0.8482    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -1.3995    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.1598   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    1.0714   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318    0.8400   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    2.8436   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    3.0520   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    2.7401   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    0.6190   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.9993   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.9186   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    3.6878    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.0552    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    3.0718    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    2.1051    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -0.2842   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.1303   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.0963    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.4107   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.1066   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    0.8403   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    2.3427   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -2.0363   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.0219   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -2.4436    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.9713   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.3811    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.7682    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    0.8290   -1.1309 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37  3  1  0  0  0  0
 15  5  1  0  0  0  0
 35 20  1  0  0  0  0
 14  8  1  0  0  0  0
 42 27  1  0  0  0  0
 16 10  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  6  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 14 61  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  6  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  6  0  0  0
 34 78  1  0  0  0  0
 35 79  1  1  0  0  0
 41 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])O[C@@]34\C(=C([H])/[C@@]5([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C6=C(\C([H])=C([H])/OC([H])([H])[C@@]([H])(O[H])[C@@]5([H])OC(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])C([H])=C([H])[C@@]([H])(C2([H])[H])[C@@]14[H])C(=O)N([H])C6=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO11/c1-15-9-17-13-41-25(35)6-5-20-21(29(37)32-28(20)36)7-8-40-14-23(34)27(17)42-30(38)24(39-2)11-18-4-3-16-10-19-12-22(33)26(16)31(15,18)43-19/h3-4,7-9,16-19,22-24,26-27,33-34H,5-6,10-14H2,1-2H3,(H,32,36,37)/b8-7-,15-9-/t16-,17-,18+,19+,22+,23+,24-,26-,27-,31-/m0/s1

> <INCHI_KEY>
WDIQWUUGAGPORQ-QYZVEMSYSA-N

> <FORMULA>
C31H37NO11

> <MOLECULAR_WEIGHT>
599.633

> <EXACT_MASS>
599.236661015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.68206963858149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2Z,4S,15Z,19R,20S,23S,25S,28R,30R,32R,33S)-19,32-dihydroxy-23-methoxy-2-methyl-6,17,21,34-tetraoxa-12-azahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.704172191999998

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.342473698522394

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835443973520762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9105987323561324

> <JCHEM_POLAR_SURFACE_AREA>
166.92000000000002

> <JCHEM_REFRACTIVITY>
150.90630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,4S,15Z,19R,20S,23S,25S,28R,30R,32R,33S)-19,32-dihydroxy-23-methoxy-2-methyl-6,17,21,34-tetraoxa-12-azahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -2.3719   -3.1836    4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -1.8628    4.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.3270    3.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1775    2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.4898    1.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5211   -0.7653    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.8940    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.4162   -0.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4519    0.8720   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    1.9458   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6231    2.2974   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.9526   -2.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8871    1.0502   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.0153   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388    0.5910    0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0251    1.3899    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.5373    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    2.9394    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    1.2740    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.0939    0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4051    0.6082   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    1.6993   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.9817   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    3.0605   -2.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3411    1.2085   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    0.6525   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8957   -1.8233   -0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2428   -3.3065    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6239   -0.6513    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.9553    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.9303    4.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.6069   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   -1.5776   -2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    0.6005   -1.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.4215   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.5997   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7080   -3.6283    5.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -3.7375    3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.1271    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.6883    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    0.0331    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.4913    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -0.8482    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -1.3995    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.1598   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    1.0714   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318    0.8400   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    2.8436   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    3.0520   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    2.7401   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    0.6190   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.9993   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.9186   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    3.6878    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.0552    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    3.0718    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    2.1051    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -0.2842   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.1303   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.0963    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.4107   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.1066   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    0.8403   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    2.3427   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -2.0363   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.0219   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7371    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -2.4436    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.9713   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.3811    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.7682    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    0.8290   -1.1309 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
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 29 30  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
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 37  3  1  0
 15  5  1  0
 35 20  1  0
 14  8  1  0
 42 27  1  0
 16 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  6
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 14 61  1  6
 18 62  1  0
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 20 66  1  6
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 21 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 35 79  1  1
 41 80  1  0
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      -2.372  -3.184   4.186  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.972  -1.863   4.376  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.495  -1.327   3.184  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.376  -0.178   2.711  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.053  -0.490   1.425  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.521  -0.765   1.546  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.128  -0.894   0.374  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.642  -0.416  -0.922  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.452   0.872  -1.156  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.539   1.946  -0.522  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.623   2.297  -1.647  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080   0.953  -2.115  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.887   1.050  -2.754  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.156   0.015  -0.933  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.839   0.591   0.365  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.025   1.390   0.588  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.819   1.537   0.672  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.101   2.939   1.247  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.569   1.274   0.505  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.027   0.094   0.023  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.405   0.608  -0.462  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.220   1.699  -1.375  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.286   1.982  -2.206  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.264   3.061  -2.844  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.464   1.069  -2.383  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.341   1.208  -1.202  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.709   0.653  -1.332  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.030  -0.544  -1.753  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.180  -1.626  -2.203  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.186  -2.216  -1.507  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.896  -1.823  -0.283  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.893  -1.685   0.645  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.495  -1.920   0.284  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.243  -3.307   0.597  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.401  -1.058   0.835  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.624  -0.651   2.153  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.067  -0.955   3.266  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.479  -0.930   4.394  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.528  -0.607  -1.716  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.286  -1.578  -2.043  0.00  0.00           O+0
HETATM   41  N   UNK     0       8.054   0.601  -1.255  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.942   1.422  -1.001  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.039   2.600  -0.567  0.00  0.00           O+0
HETATM   44  H   UNK     0      -3.189  -3.192   3.409  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.708  -3.628   5.140  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.500  -3.737   3.778  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.569  -2.127   2.395  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.712   0.688   2.600  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.100   0.033   3.543  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.697  -1.491   1.095  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.022  -0.848   2.498  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.088  -1.399   0.362  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.826  -1.160  -1.698  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.634   1.071  -2.212  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.432   0.840  -0.649  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.111   2.844  -0.253  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.875   3.052  -1.481  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.299   2.740  -2.447  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.801   0.619  -2.924  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.600   1.999  -2.878  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.641  -0.919  -1.237  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.678   3.688   0.543  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.650   3.055   2.224  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.190   3.072   1.250  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.139   2.105   0.803  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.423  -0.284  -0.927  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.925  -0.130  -0.975  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.790   1.096   0.447  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.065   1.411  -3.273  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.064   0.107  -2.645  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.000   0.840  -0.245  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.363   2.343  -1.021  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.367  -2.036  -3.244  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.721  -3.022  -2.139  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.078  -0.737   1.225  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.174  -2.444   1.463  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.358  -1.971  -0.842  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.807  -3.381   1.463  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.467  -1.768   0.747  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.088   0.829  -1.131  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   15   50                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   14   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   16   56                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   14   59                                             
CONECT   13   12   60                                                       
CONECT   14   12   15    8   61                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   10                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   62   63   64                                             
CONECT   19   17   20   65                                                  
CONECT   20   19   21   35   66                                             
CONECT   21   20   22   67   68                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   42                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   75   76                                             
CONECT   33   32   34   35   77                                             
CONECT   34   33   78                                                       
CONECT   35   33   36   20   79                                             
CONECT   36   35   37                                                       
CONECT   37   36   38    3                                                  
CONECT   38   37                                                            
CONECT   39   28   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   80                                                  
CONECT   42   41   43   27                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   41                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -2.3719   -3.1836    4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -1.8628    4.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -1.3270    3.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1775    2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.4898    1.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5211   -0.7653    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.8940    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.4162   -0.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4519    0.8720   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    1.9458   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6231    2.2974   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₇NO₁₁

Average Mass

599.6330 Da

Monoisotopic Mass

599.23666 Da

IUPAC Name

(1S,2Z,4S,15Z,19R,20S,23S,25S,28R,30R,32R,33S)-19,32-dihydroxy-23-methoxy-2-methyl-6,17,21,34-tetraoxa-12-azahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H]2C=C[C@H]3C[C@@H]4C[C@@H](O)[C@H]3[C@]2(O4)\C(C)=C/[C@H]2COC(=O)CCC3=C(\C=C/OC[C@@H](O)[C@H]2OC1=O)C(=O)NC3=O

InChI Identifier

InChI=1S/C31H37NO11/c1-15-9-17-13-41-25(35)6-5-20-21(29(37)32-28(20)36)7-8-40-14-23(34)27(17)42-30(38)24(39-2)11-18-4-3-16-10-19-12-22(33)26(16)31(15,18)43-19/h3-4,7-9,16-19,22-24,26-27,33-34H,5-6,10-14H2,1-2H3,(H,32,36,37)/b8-7-,15-9-/t16-,17-,18+,19+,22?,23+,24-,26-,27-,31-/m0/s1

InChI Key

WDIQWUUGAGPORQ-QYZVEMSYSA-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
Streptomyces seoulensis	NPAtlas	29697266

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	0.48	ALOGPS
logP	-0.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	166.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	150.91 m³·mol⁻¹	ChemAxon
Polarizability	60.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang B, Wang KB, Wang W, Bi SF, Mei YN, Deng XZ, Jiao RH, Tan RX, Ge HM: Discovery, Biosynthesis, and Heterologous Production of Streptoseomycin, an Anti-Microaerophilic Bacteria Macrodilactone. Org Lett. 2018 May 18;20(10):2967-2971. doi: 10.1021/acs.orglett.8b01006. Epub 2018 Apr 26. [PubMed:29697266 ]

Showing NP-Card for Streptoseomycin (NP0017973)

MOL for NP0017973 (Streptoseomycin)

3D MOL for NP0017973 (Streptoseomycin)

3D SDF for NP0017973 (Streptoseomycin)

3D-SDF for NP0017973 (Streptoseomycin)

PDB for NP0017973 (Streptoseomycin)

3D PDB for NP0017973 (Streptoseomycin)

SMILES for NP0017973 (Streptoseomycin)

INCHI for NP0017973 (Streptoseomycin)

Structure for NP0017973 (Streptoseomycin)

3D Structure for NP0017973 (Streptoseomycin)