NP-MRD: Showing NP-Card for Levantilide A (NP0009775)

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Record Information

Version

2.0

Created at

2021-01-05 19:20:54 UTC

Updated at

2021-07-15 17:04:13 UTC

NP-MRD ID

NP0009775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Levantilide A

Provided By

NPAtlas

Description

Levantilide A is found in Micromonospora. Levantilide A was first documented in 2011 (PMID: 21339949).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

 88 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -5.2526    0.9219   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.2502   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1350    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    0.8127    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    2.5075    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    2.0410   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    3.5291    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    3.1463   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    2.0092   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3901   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    5.6180   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    4.6201   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    5.0069   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    4.7261   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.8170    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    4.1422    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    3.5081    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    2.5899    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.5016   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    2.9211   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.8442   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.4720   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.1931   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.7518   -3.0788 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  1
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  1
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  1
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  1
 36 86  1  0
 36 87  1  0
 36 88  1  0
M  END


  Mrv1652307012120343D          

 88 88  0  0  0  0            999 V2000
    8.1186   -0.3456    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -1.6297    0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3668   -1.4270   -0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8885   -2.5756   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -0.8563    0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0411   -0.7247   -0.2488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9964   -0.1602    0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6538    0.0571    0.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0372   -1.0553   -0.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -2.3816   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -3.0286   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.2080    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -3.1452    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.2255    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -2.2232    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -3.2015    1.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4867   -2.5820    0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7429   -3.6506   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -2.1898    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8809   -1.7480    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8663   -2.5217   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.2951   -0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8551   -0.0851   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    0.5434    0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6837    0.4975    1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    1.9841    0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2688    2.6731   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    2.1749   -0.7038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2794    3.5348   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    4.7266   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    3.6764   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    2.5543    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0185    3.1945    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    2.0068   -1.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6957    1.1721   -0.9973 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0036    0.6133   -2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    0.4915    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -0.3633    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -0.1912    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -1.8848   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -2.4887    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.6622   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -2.6366   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -1.6170    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    0.1052    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.0372   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.7513   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.8153    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.8173    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.4326    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -3.9532    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -3.8486    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -1.4581    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.4739    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.8548    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -3.9015    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -1.7586   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -3.5401   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -3.1465    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.5076    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -2.1116    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -2.2219   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    0.0102   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -0.7922   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.9219   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.2502   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1350    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    0.8127    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    2.5075    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    2.0410   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    3.5291    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    3.1463   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    2.0092   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3901   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    5.6180   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    4.6201   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    5.0069   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    4.7261   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.8170    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    4.1422    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    3.5081    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    2.5899    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.5016   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    2.9211   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.8442   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.4720   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.1931   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.7518   -3.0788 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
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  8  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  6  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  1  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  1  0  0  0
 25 68  1  0  0  0  0
 26 69  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  1  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  1  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8-,15-10-,21-16-/t20-,22-,23+,24-,25+,26+,27-,28-,30+/m0/s1

> <INCHI_KEY>
PYWGGTVYWYWKTF-HYQATXHTSA-N

> <FORMULA>
C30H52O6

> <MOLECULAR_WEIGHT>
508.74

> <EXACT_MASS>
508.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
58.982617145316084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,8R,10S,11S,12R,13R,15Z,17R,19S,20S)-8,10,12-trihydroxy-20-[(4R)-4-hydroxyhexyl]-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.089954329999999

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.91065795861235

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323023482645059

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767394961699377

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
148.77740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,8R,10S,11S,12R,13R,15Z,17R,19S,20S)-8,10,12-trihydroxy-20-[(4R)-4-hydroxyhexyl]-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 88  0  0  0  0  0  0  0  0999 V2000
    8.1186   -0.3456    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3239   -3.1452    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.2255    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -2.2232    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -3.2015    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1147    4.7266   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    3.6764   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0036    0.6133   -2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5067   -1.5076    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -2.1116    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -2.2219   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    0.0102   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -0.7922   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.9219   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.2502   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1350    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    0.8127    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    2.5075    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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  6  7  1  0
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  9 10  1  0
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 34 35  1  0
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  1 37  1  0
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 36 88  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       8.119  -0.346   1.011  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.691  -1.630   0.377  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.367  -1.427  -0.298  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.888  -2.576  -0.918  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.310  -0.856   0.618  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.041  -0.725  -0.249  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.996  -0.160   0.658  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.654   0.057   0.024  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.037  -1.055  -0.483  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.205  -2.382  -0.430  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.875  -3.029  -1.497  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.706  -3.208   0.654  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.324  -3.145   1.917  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.328  -2.225   2.409  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.958  -2.223   2.117  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.563  -3.201   1.217  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.487  -2.582   0.161  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.743  -3.651  -0.719  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.756  -2.190   0.889  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.881  -1.748   0.042  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.866  -2.522  -1.145  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.006  -0.295  -0.234  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.855  -0.085  -1.729  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.151   0.543   0.616  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.684   0.498   1.924  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.028   1.984   0.252  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.269   2.673  -0.155  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.851   2.175  -0.704  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.279   3.535  -0.643  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.115   4.727  -1.017  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.018   3.676  -0.255  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.116   2.554   0.130  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.018   3.195   0.944  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.491   2.007  -1.113  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.696   1.172  -0.997  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.004   0.613  -2.392  0.00  0.00           C+0
HETATM   37  H   UNK     0       7.580   0.492   0.534  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.972  -0.363   2.112  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.200  -0.191   0.825  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.422  -1.885  -0.434  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.692  -2.489   1.077  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.527  -0.662  -1.106  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.165  -2.637  -1.869  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.116  -1.617   1.403  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.585   0.105   1.049  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.344  -0.037  -1.063  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.849  -1.751  -0.607  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.979  -0.815   1.547  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.418   0.817   1.039  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.989   0.433   0.849  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.472  -3.953   0.370  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.847  -3.849   2.599  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.651  -1.458   3.122  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.641  -1.474   2.544  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.232  -3.855   1.868  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.909  -3.902   0.718  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.946  -1.759  -0.296  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.217  -3.540  -1.536  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.060  -3.147   1.420  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.507  -1.508   1.718  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.832  -2.112   0.543  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.221  -2.222  -1.800  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.077   0.010  -0.030  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.607  -0.792  -2.197  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.253   0.922  -2.052  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.847  -0.250  -2.104  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.104   0.135   0.598  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.622   0.813   1.829  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.656   2.507   1.188  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.180   2.041  -0.151  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.551   3.529   0.533  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.223   3.146  -1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.142   2.009  -1.759  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.145   1.390  -0.438  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.425   5.618  -1.109  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.551   4.620  -2.031  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.834   5.007  -0.236  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.667   4.726  -0.237  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.586   1.817   0.793  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.622   4.142   1.418  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.791   3.508   0.241  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.359   2.590   1.778  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.212   1.502  -1.807  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.809   2.921  -1.709  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.542   1.844  -0.669  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.205  -0.472  -2.360  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.843   1.193  -2.856  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.143   0.752  -3.079  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4    5   42                                             
CONECT    4    3   43                                                       
CONECT    5    3    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   35   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   19   57                                             
CONECT   18   17   58                                                       
CONECT   19   17   20   59   60                                             
CONECT   20   19   21   22   61                                             
CONECT   21   20   62                                                       
CONECT   22   20   23   24   63                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   25   26   67                                             
CONECT   25   24   68                                                       
CONECT   26   24   27   28   69                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   29   73   74                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   29   32   78                                                  
CONECT   32   31   33   34   79                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32   35   83   84                                             
CONECT   35   34   36    8   85                                             
CONECT   36   35   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  176    0
END

RDKit          3D

88 88  0  0  0  0  0  0  0  0999 V2000
    8.1186   -0.3456    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -1.6297    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -1.4270   -0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3239   -3.1452    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.2255    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -2.2232    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 36 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₆

Average Mass

508.7400 Da

Monoisotopic Mass

508.37639 Da

IUPAC Name

(3Z,5Z,8R,10S,11S,12R,13R,15Z,17R,19S,20S)-8,10,12-trihydroxy-20-[(4R)-4-hydroxyhexyl]-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

Traditional Name

(3Z,5Z,8R,10S,11S,12R,13R,15Z,17R,19S,20S)-8,10,12-trihydroxy-20-[(4R)-4-hydroxyhexyl]-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

CAS Registry Number

Not Available

SMILES

CCC(O)CCCC1OC(=O)\C=C/C=C\CC(O)CC(O)C(C)C(O)C(C)C\C(C)=C/C(C)CC1C

InChI Identifier

InChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8-,15-10-,21-16-

InChI Key

PYWGGTVYWYWKTF-HYQATXHTSA-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
Micromonospora	NPAtlas	21339949

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	4.87	ALOGPS
logP	5.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.78 m³·mol⁻¹	ChemAxon
Polarizability	58.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

Gartner A, Ohlendorf B, Schulz D, Zinecker H, Wiese J, Imhoff JF: Levantilides A and B, 20-membered macrolides from a Micromonospora strain isolated from the Mediterranean deep sea sediment. Mar Drugs. 2011 Jan 14;9(1):98-108. doi: 10.3390/md9010098. [PubMed:21339949 ]

Showing NP-Card for Levantilide A (NP0009775)

MOL for NP0009775 (Levantilide A)

3D MOL for NP0009775 (Levantilide A)

3D SDF for NP0009775 (Levantilide A)

3D-SDF for NP0009775 (Levantilide A)

PDB for NP0009775 (Levantilide A)

3D PDB for NP0009775 (Levantilide A)

SMILES for NP0009775 (Levantilide A)

INCHI for NP0009775 (Levantilide A)

Structure for NP0009775 (Levantilide A)

3D Structure for NP0009775 (Levantilide A)