NP-MRD: Showing NP-Card for Borrelidin I (NP0017655)

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Record Information

Version

2.0

Created at

2021-01-06 02:19:08 UTC

Updated at

2021-07-15 17:26:04 UTC

NP-MRD ID

NP0017655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Borrelidin I

Provided By

NPAtlas

Description

Borrelidin I is found in Streptomyces. Borrelidin I was first documented in 2018 (PMID: 29452840).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107273D          

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M  END

     RDKit          3D

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   -0.5980    5.4626    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    4.9888    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    4.7494   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    3.1091   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    2.6555    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.7244    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    4.5176    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    5.5436    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    3.5330   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    3.4748    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.2615    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    1.0813   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.5271   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.2454   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.1521    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.5660    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.6929   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.1687    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -2.4510    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.1660    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.1050   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 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  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  6  1  0
 16 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  6
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  1
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  6
 25 63  1  0
 26 64  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  1
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  6
 38 87  1  0
M  END


  Mrv1652307042107273D          

 87 88  0  0  0  0            999 V2000
   -0.9086   -6.6877    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -5.3507    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -4.8226    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -4.7285   -0.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -3.4612   -1.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1741   -2.2828   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.4057    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.3444    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.4295    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.3648   -0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0944    0.0315   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.2505   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4125   -2.2214    0.9798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5523   -3.2229    1.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7875   -2.4535    0.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3318   -1.0574    0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1884   -0.5939   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -1.2849   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    0.6090   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.9321   -1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    2.0874   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    2.5332   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.8741   -0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    3.3184   -0.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8094    4.5400   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.4423    0.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    4.6009    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    3.6886   -0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7492    3.3668    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0302    4.6728    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    3.0079   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2362    1.5610   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4829    1.2776   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.6831    0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1203   -0.7042   -0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7397    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.9765   -0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7669   -0.9970   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -7.5131    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -6.7753    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -6.6926    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -5.2716   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -3.2459   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -3.5105   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -3.4342    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.2446    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    0.3546    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.3244   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    0.4680   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.4888    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -1.7707   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.7548    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.7432    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -3.5799    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -4.0700    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -2.9665   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -2.4384    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4403    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    1.1533   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.3348    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    3.8221   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    2.5914   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    4.4832   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.4991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    4.2861    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    5.4626    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    4.9888    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    4.7494   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    3.1091   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    2.6555    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.7244    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    4.5176    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    5.5436    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    3.5330   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    3.4748    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.2615    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    1.0813   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.5271   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.2454   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.1521    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.5660    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.6929   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.1687    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -2.4510    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.1660    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.1050   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5610   -2.4946 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
  2  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  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 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  1  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37  6  1  0  0  0  0
 16 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  1  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  1  0  0  0
 19 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  1  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  1  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  6  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  6  0  0  0
 38 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]1([H])OC(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\C1([H])[H])C([H])([H])N([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6-,23-9-/t18-,19+,20-,21-,24+,25+,26-,27-,29-/m0/s1

> <INCHI_KEY>
WQTIQBNENBKLFZ-JJTGBFKISA-N

> <FORMULA>
C30H49NO7

> <MOLECULAR_WEIGHT>
535.722

> <EXACT_MASS>
535.350902922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.02280937215319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-2-[(2S,4Z,6Z,8S,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.674243456666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.151880796193257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.131103915869238

> <JCHEM_PKA_STRONGEST_BASIC>
-1.391215899541785

> <JCHEM_POLAR_SURFACE_AREA>
133.16000000000003

> <JCHEM_REFRACTIVITY>
147.6378

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-2-[(2S,4Z,6Z,8S,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
   -0.9086   -6.6877    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -5.3507    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6292   -0.3648   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    0.0315   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.2505   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4125   -2.2214    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3318   -1.0574    0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1203   -0.7042   -0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7397    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7669   -0.9970   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5115   -5.2716   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5229   -2.7548    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.7432    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -3.5799    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -4.0700    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -2.9665   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -2.4384    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4403    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    1.1533   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.3348    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    3.8221   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    2.5914   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    4.4832   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.4991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    4.2861    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    5.4626    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8167    4.7494   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2992   -2.4510    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.909  -6.688   0.870  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.461  -5.351   0.496  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.214  -4.823   1.350  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.154  -4.729  -0.736  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.615  -3.461  -1.178  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.174  -2.283  -0.389  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.350  -2.406   0.623  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.142  -1.344   1.451  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.015  -0.430   1.071  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.629  -0.365  -0.288  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.094   0.032  -0.048  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.896  -1.250  -0.094  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.413  -2.221   0.980  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.552  -3.223   1.042  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.787  -2.454   0.629  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.332  -1.057   0.260  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.188  -0.594  -0.850  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.176  -1.285  -1.275  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.006   0.609  -1.522  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.454   0.932  -1.045  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.819   2.087  -1.393  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.879   2.533  -2.576  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.034   2.874  -0.409  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.693   3.318  -0.926  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.809   4.540  -1.573  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.274   3.442   0.232  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.079   4.601   1.133  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.684   3.689  -0.288  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.749   3.367   0.722  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.030   4.673   1.485  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.009   3.008  -0.014  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.236   1.561  -0.251  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.483   1.278  -1.738  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.181   0.683   0.336  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.120  -0.704  -0.268  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.625  -1.740   0.705  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.752  -0.977  -0.814  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.767  -0.997  -2.229  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.574  -7.513   0.619  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.060  -6.775   0.313  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.615  -6.693   1.950  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.511  -5.272  -1.389  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.305  -3.246  -2.244  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.725  -3.510  -1.238  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.024  -3.434   0.859  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.175  -1.245   2.517  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334   0.355   1.766  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.568  -1.324  -0.828  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.146   0.468  -0.831  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.233   0.489   0.952  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.808  -1.771  -1.057  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.523  -2.755   0.559  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.189  -1.743   1.934  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.666  -3.580   2.084  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.388  -4.070   0.351  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.258  -2.966  -0.255  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.543  -2.438   1.442  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.462  -0.440   1.175  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.767   1.153  -1.894  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.924   2.335   0.558  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.583   3.822  -0.130  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.299   2.591  -1.633  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.649   4.483  -2.543  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.225   2.499   0.808  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.032   4.286   2.174  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.598   5.463   0.965  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.100   4.989   0.942  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.817   4.749  -0.588  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.792   3.109  -1.228  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.451   2.656   1.494  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.379   4.724   2.380  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.066   4.518   1.909  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.990   5.544   0.833  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.003   3.533  -1.013  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.890   3.475   0.519  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.207   1.262   0.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.562   1.081  -2.283  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.282   0.527  -1.885  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.912   2.245  -2.134  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.211   1.152   0.153  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.416   0.566   1.419  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.832  -0.693  -1.134  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.305  -1.169   1.409  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.299  -2.451   0.206  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.854  -2.166   1.346  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.129  -0.105  -0.559  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.531  -1.561  -2.495  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   37                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   20   50                                             
CONECT   12   11   13   16   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   15   54   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   12   58                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   59                                                       
CONECT   20   11   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   60   61                                             
CONECT   24   23   25   26   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   28   64                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   68   69                                             
CONECT   29   28   30   31   70                                             
CONECT   30   29   71   72   73                                             
CONECT   31   29   32   74   75                                             
CONECT   32   31   33   34   76                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   80   81                                             
CONECT   35   34   36   37   82                                             
CONECT   36   35   83   84   85                                             
CONECT   37   35   38    6   86                                             
CONECT   38   37   87                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
   -0.9086   -6.6877    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -5.3507    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -4.8226    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -4.7285   -0.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -3.4612   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -2.2828   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.4057    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.3444    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.4295    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.3648   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    0.0315   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.2505   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4125   -2.2214    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -3.2229    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.4535    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -1.0574    0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1884   -0.5939   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -1.2849   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    0.6090   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.9321   -1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    2.0874   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    2.5332   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.8741   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.3184   -0.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8094    4.5400   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.4423    0.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    4.6009    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    3.6886   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    3.3668    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0302    4.6728    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    3.0079   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    1.5610   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4829    1.2776   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.6831    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.7042   -0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6248   -1.7397    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.9765   -0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7669   -0.9970   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -7.5131    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -6.7753    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -6.6926    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -5.2716   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -3.2459   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -3.5105   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -3.4342    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3343    0.3546    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.3244   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    0.4680   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.4888    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -1.7707   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.7548    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.7432    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -3.5799    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -4.0700    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -2.9665   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -2.4384    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4403    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    1.1533   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.3348    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    3.8221   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    2.5914   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    4.4832   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.4991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    4.2861    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    5.4626    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    4.9888    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    4.7494   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    3.1091   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    2.6555    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.7244    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    4.5176    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    5.5436    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    3.5330   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    3.4748    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.2615    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    1.0813   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.5271   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.2454   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.1521    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.5660    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.6929   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.1687    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -2.4510    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.1660    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.1050   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 31 32  1  0
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 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  6  1  0
 16 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  6
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 19 59  1  0
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 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  6
 38 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₉NO₇

Average Mass

535.7220 Da

Monoisotopic Mass

535.35090 Da

IUPAC Name

(1R,2R)-2-[(2S,4Z,6Z,8S,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

Traditional Name

(1R,2R)-2-[(2S,4Z,6Z,8S,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](C)C[C@H](C)[C@H](O)\C(CNC(C)=O)=C/C=C\C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6-,23-9-/t18-,19+,20-,21-,24+,25+,26-,27-,29-/m0/s1

InChI Key

WQTIQBNENBKLFZ-JJTGBFKISA-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	NPAtlas	29452840

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	3.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.64 m³·mol⁻¹	ChemAxon
Polarizability	60.02 Å³	ChemAxon
Number of Rings	2	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

Sun J, Shao J, Sun C, Song Y, Li Q, Lu L, Hu Y, Gui C, Zhang H, Ju J: Borrelidins F-I, cytotoxic and cell migration inhibiting agents from mangrove-derived Streptomyces rochei SCSIO ZJ89. Bioorg Med Chem. 2018 May 1;26(8):1488-1494. doi: 10.1016/j.bmc.2018.01.010. Epub 2018 Feb 7. [PubMed:29452840 ]

Showing NP-Card for Borrelidin I (NP0017655)

MOL for NP0017655 (Borrelidin I)

3D MOL for NP0017655 (Borrelidin I)

3D SDF for NP0017655 (Borrelidin I)

3D-SDF for NP0017655 (Borrelidin I)

PDB for NP0017655 (Borrelidin I)

3D PDB for NP0017655 (Borrelidin I)

SMILES for NP0017655 (Borrelidin I)

INCHI for NP0017655 (Borrelidin I)

Structure for NP0017655 (Borrelidin I)

3D Structure for NP0017655 (Borrelidin I)