NP-MRD: Showing NP-Card for Secomilbemycin D (NP0009018)

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Record Information

Version

2.0

Created at

2020-12-09 06:29:10 UTC

Updated at

2021-07-15 17:02:04 UTC

NP-MRD ID

NP0009018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secomilbemycin D

Provided By

NPAtlas

Description

Secomilbemycin D is found in Streptomyces bingchenggensis. Based on a literature review very few articles have been published on secomilbemycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    8.2490    3.3453    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621    3.4056   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    4.4881   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    3.8639   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.4653   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6873   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 10 18  1  6
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 18  5  1  0
 37 25  1  0
 17 10  1  0
 37 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  0
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  6
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 36 79  1  0
M  END


  Mrv1652307012120303D          

 79 82  0  0  0  0            999 V2000
   -0.1363   -3.1380   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -2.0546   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -1.0767   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1031   -1.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3904   -1.1443   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4625   -1.1714   -1.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7246    0.1965   -2.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7444    0.6087   -3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.1504   -1.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7308    0.5084    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5806    1.6334    1.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6336    1.5294    2.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9522    1.3716    1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1381    1.4988    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.0508    0.7716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9270    0.1159   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.3963    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.1851    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.0866    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3720   -2.0614   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5162   -0.8401   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2245    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.3377    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -1.5442    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -0.8036    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -1.0436    2.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7187    0.2490    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    1.3932    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    2.3627    3.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.4252    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441    2.4719    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    2.4115   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244    3.5828   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    1.2736   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    1.2583   -2.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.1947   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.3030    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.8070   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.6195   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -3.9424   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.2653    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.9384   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -0.1664   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -2.1459   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.7901   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -1.6963   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054    0.1515   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.1122   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.9689   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.6612   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.6888    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6394    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    2.5196    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275    0.6942    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0264    2.2074    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4797    0.5093    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9157    2.1123    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0160    1.9690    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473   -0.7017    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    1.1715   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -0.4707   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9342   -0.2809   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.1892    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -2.9619    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -2.9390   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.8102   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -0.9173   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.1058   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -3.0504    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.5063    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.4144    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.7774    3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774   -1.1555    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    3.3453    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621    3.4056   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    4.4881   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    3.8639   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.4653   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6873   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  6  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  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  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 18  5  1  0  0  0  0
 37 25  1  0  0  0  0
 17 10  1  0  0  0  0
 37 30  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  6  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  1  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  6  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=O)OC([H])([H])\C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]3([H])O[C@]4(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])\C([H])([H])[H])C2=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O6/c1-19(7-6-8-24-18-35-30(34)28-14-22(4)29(33)16-27(24)28)13-20(2)9-10-26-15-25(32)17-31(37-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3/b7-6+,20-9+,24-8-/t19-,21-,23+,25-,26+,31-/m0/s1

> <INCHI_KEY>
IBVJSVVYWINUJP-XJZPEPCSSA-N

> <FORMULA>
C31H42O6

> <MOLECULAR_WEIGHT>
510.671

> <EXACT_MASS>
510.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.95499106448156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.276674117333332

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.002004010784077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.732603472542168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.797923547838816

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
148.2237

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3H-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -0.1363   -3.1380   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -2.0546   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -1.0767   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1031   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -1.1443   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4625   -1.1714   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    0.1965   -2.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7444    0.6087   -3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.1504   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    0.5084    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5806    1.6334    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    1.5294    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    1.3716    1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1381    1.4988    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.0508    0.7716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9270    0.1159   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.3963    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.1851    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.0866    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.0614   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5162   -0.8401   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2245    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.3377    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -1.5442    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -0.8036    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -1.0436    2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.2490    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    1.3932    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    2.3627    3.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.4252    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441    2.4719    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    2.4115   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244    3.5828   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    1.2736   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    1.2583   -2.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.1947   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.3030    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.8070   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.6195   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -3.9424   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.2653    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.9384   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -0.1664   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -2.1459   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.7901   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -1.6963   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054    0.1515   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.1122   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.9689   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.6612   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.6888    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6394    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    2.5196    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275    0.6942    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0264    2.2074    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4797    0.5093    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9157    2.1123    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0160    1.9690    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473   -0.7017    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    1.1715   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -0.4707   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9342   -0.2809   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.1892    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -2.9619    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -2.9390   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.8102   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -0.9173   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.1058   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -3.0504    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.5063    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.4144    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.7774    3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774   -1.1555    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    3.3453    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621    3.4056   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    4.4881   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    3.8639   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.4653   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6873   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 10 18  1  6
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 18  5  1  0
 37 25  1  0
 17 10  1  0
 37 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  0
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  6
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 36 79  1  0
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  C   UNK     0      -0.136  -3.138  -1.435  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.037  -2.055  -0.433  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.936  -1.077  -0.466  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.016  -1.103  -1.513  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.390  -1.144  -0.831  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.463  -1.171  -1.861  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.725   0.197  -2.389  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.744   0.609  -3.278  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.905   1.150  -1.261  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.731   0.508   0.099  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.581   1.633   1.105  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.634   1.529   2.213  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.952   1.372   1.479  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.138   1.499   2.409  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.917   0.051   0.772  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.927   0.116  -0.363  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.696  -0.396   0.407  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.496  -0.185   0.128  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.067  -2.087   0.589  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.372  -2.061  -0.177  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.516  -0.840  -1.022  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.506  -2.224   0.770  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.524  -1.338   0.818  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.582  -1.544   1.744  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.642  -0.804   1.857  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.740  -1.044   2.889  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.719   0.249   3.600  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.949   1.393   2.834  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.522   2.363   3.343  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.512   1.425   1.457  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.744   2.472   0.614  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.343   2.412  -0.707  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.624   3.583  -1.567  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.694   1.274  -1.201  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.314   1.258  -2.534  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.441   0.195  -0.373  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.846   0.303   0.917  0.00  0.00           C+0
HETATM   38  H   UNK     0      -0.023  -2.807  -2.467  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.138  -3.619  -1.331  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.614  -3.942  -1.214  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.897  -0.265   0.252  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.895  -1.938  -2.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.884  -0.166  -2.094  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.407  -2.146  -0.308  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.083  -1.790  -2.720  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.372  -1.696  -1.508  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.705   0.152  -2.945  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.565  -0.112  -3.930  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.128   1.969  -1.306  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.871   1.661  -1.276  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.592   1.689   1.563  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.765   2.639   0.638  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.633   2.520   2.720  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.428   0.694   2.888  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.026   2.207   0.755  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.480   0.509   2.786  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.916   2.112   3.304  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.016   1.969   1.907  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.347  -0.702   1.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.139   1.172  -0.667  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.631  -0.471  -1.236  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.934  -0.281  -0.040  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.022  -1.189   1.225  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.988  -2.962   1.249  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.354  -2.939  -0.859  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.728  -0.810  -1.804  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.474  -0.917  -1.576  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.550   0.106  -0.444  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.577  -3.050   1.457  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.378  -0.506   0.198  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.552  -2.414   2.461  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.439  -1.777   3.639  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.677  -1.155   2.405  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.249   3.345   1.009  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.362   3.406  -2.624  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.092   4.488  -1.174  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.711   3.864  -1.545  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.847   0.465  -2.929  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.029  -0.687  -0.796  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   19                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   18   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8    9   47                                             
CONECT    8    7   48                                                       
CONECT    9    7   10   49   50                                             
CONECT   10    9   11   18   17                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   15   55                                             
CONECT   14   13   56   57   58                                             
CONECT   15   13   16   17   59                                             
CONECT   16   15   60   61   62                                             
CONECT   17   15   10                                                       
CONECT   18   10    5                                                       
CONECT   19    2   20   63   64                                             
CONECT   20   19   21   22   65                                             
CONECT   21   20   66   67   68                                             
CONECT   22   20   23   69                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27   72   73                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   75   76   77                                             
CONECT   34   32   35   36                                                  
CONECT   35   34   78                                                       
CONECT   36   34   37   79                                                  
CONECT   37   36   25   30                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -0.1363   -3.1380   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -2.0546   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -1.0767   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.1031   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -1.1443   -0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4625   -1.1714   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    0.1965   -2.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7444    0.6087   -3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.1504   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    0.5084    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5806    1.6334    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    1.5294    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    1.3716    1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1381    1.4988    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.0508    0.7716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9270    0.1159   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.3963    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.1851    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.0866    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.0614   -0.1767 C   0  0  1  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

C₃₁H₄₂O₆

Average Mass

510.6710 Da

Monoisotopic Mass

510.29814 Da

IUPAC Name

(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dien-1-ylidene]-7-methyl-3H-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

C[C@H](C\C(C)=C\C[C@@H]1C[C@H](O)C[C@]2(CC[C@H](C)[C@@H](C)O2)O1)\C=C\C=C1\COC(=O)C2=CC(C)=C(O)C=C12

InChI Identifier

InChI=1S/C31H42O6/c1-19(7-6-8-24-18-35-30(34)28-14-22(4)29(33)16-27(24)28)13-20(2)9-10-26-15-25(32)17-31(37-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3/b7-6+,20-9+,24-8-/t19-,21-,23+,25-,26+,31-/m0/s1

InChI Key

IBVJSVVYWINUJP-XJZPEPCSSA-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 bingchenggensis	NPAtlas	20183296

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	5.59	ALOGPS
logP	6.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.22 m³·mol⁻¹	ChemAxon
Polarizability	58.95 Å³	ChemAxon
Number of Rings	4	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

NPA018870

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102041087

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Secomilbemycin D (NP0009018)

MOL for NP0009018 (Secomilbemycin D)

3D MOL for NP0009018 (Secomilbemycin D)

3D SDF for NP0009018 (Secomilbemycin D)

3D-SDF for NP0009018 (Secomilbemycin D)

PDB for NP0009018 (Secomilbemycin D)

3D PDB for NP0009018 (Secomilbemycin D)

SMILES for NP0009018 (Secomilbemycin D)

INCHI for NP0009018 (Secomilbemycin D)

Structure for NP0009018 (Secomilbemycin D)

3D Structure for NP0009018 (Secomilbemycin D)