NP-MRD: Showing NP-Card for Kalimantacin A (NP0023089)

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Record Information

Version

2.0

Created at

2021-01-06 08:12:50 UTC

Updated at

2021-07-15 17:40:48 UTC

NP-MRD ID

NP0023089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kalimantacin A

Provided By

NPAtlas

Description

Kalimantacin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Kalimantacin A is found in Alcaligenes. Kalimantacin A was first documented in 2017 (PMID: 28989652). Based on a literature review very few articles have been published on kalimantacin A (PMID: 32806153).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108133D          

 87 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    7.0876    3.0332    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.3839   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -1.2877    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774    1.0060   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -0.3495   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519   -0.6968   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    0.5086    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196   -2.2631   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -2.1657    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913   -1.2264   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9969    0.8145    5.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -0.9437    4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461    0.1198    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    0.8908   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622   -0.2428   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387    1.0122    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8407    1.0643   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2147    1.8710   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2739   -2.3874   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7959   -1.6081   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7428   -0.5628    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228   -1.8791    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -2.2789    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0800   -1.1800    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7302   -0.3668    4.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  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
 27 28  1  0
 27 29  2  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  1
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
M  END


  Mrv1652307042108133D          

 87 86  0  0  0  0            999 V2000
   -6.9113   -2.1535   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7630   -1.1720   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -1.1498    0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8049    0.1762   -0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5481    0.2878   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.4468   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.5304   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    0.6966   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.7901   -1.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1903   -0.3470   -1.5097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858   -0.2316   -3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.5216   -0.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3098    0.6616   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.6326   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.7348   -0.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3112    2.0551   -0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5829    2.2598   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.0682    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4328    0.9928   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    0.7427    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.4923    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   -0.3402    0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8184   -0.0768   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511   -0.4154    0.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6292   -1.5720    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610   -0.6309    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1913    0.2181    3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    0.0435    4.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8615    1.2030    2.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -0.1068   -0.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0898   -0.2586   -0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8200    1.0505   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8371   -1.4127   -0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0287   -1.3225    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9835   -1.4485    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3022   -1.1992    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6596   -1.0935    3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9166   -0.9972    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7498   -1.0901    4.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -2.2833   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -2.9114   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.9853   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -1.1442    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    1.0281    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    0.2611    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.2331   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.5159   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.4682   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    0.7575   -2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.5780    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    1.7780   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.2678   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.8718   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.8388   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5610   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.8294    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.4215   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -0.1308   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    0.6354    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.8794   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    3.0542   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750    1.7440    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876    3.0332    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.3839   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -1.2877    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774    1.0060   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -0.3495   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519   -0.6968   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    0.5086    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196   -2.2631   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -2.1657    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913   -1.2264   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9969    0.8145    5.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -0.9437    4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461    0.1198    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    0.8908   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622   -0.2428   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387    1.0122    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8407    1.0643   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2147    1.8710   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2739   -2.3874   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7959   -1.6081   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7428   -0.5628    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228   -1.8791    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -2.2789    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0800   -1.1800    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7302   -0.3668    4.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  1  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  6  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 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
 31 77  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023089

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m1/s1

> <INCHI_KEY>
GENAAYFYLGYPIQ-JOPGMDTFSA-N

> <FORMULA>
C30H48N2O7

> <MOLECULAR_WEIGHT>
548.721

> <EXACT_MASS>
548.346151894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.52430866405669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,10Z,12E,15R,19S)-20-[(2S,3S)-3-(carbamoyloxy)-2-methylbutanamido]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.729588551000001

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.56261965253048

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.162028983045726

> <JCHEM_PKA_STRONGEST_BASIC>
-1.546700389387087

> <JCHEM_POLAR_SURFACE_AREA>
156.01999999999998

> <JCHEM_REFRACTIVITY>
154.62140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,10Z,12E,15R,19S)-20-[(2S,3S)-3-(carbamoyloxy)-2-methylbutanamido]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 86  0  0  0  0  0  0  0  0999 V2000
   -6.9113   -2.1535   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7630   -1.1720   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4565   -0.5216   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9988    1.6326   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.7348   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    2.0551   -0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5829    2.2598   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0532    1.4923    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9835   -1.4485    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3022   -1.1992    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6596   -1.0935    3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9166   -0.9972    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1113   -2.9114   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.9853   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -1.1442    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4140    0.2331   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.5159   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.4682   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    0.7575   -2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8371   -0.8718   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.8388   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5610   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.8294    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.4215   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -0.1308   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    0.6354    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.8794   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    3.0542   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750    1.7440    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876    3.0332    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.3839   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -1.2877    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774    1.0060   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -0.3495   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519   -0.6968   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    0.5086    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196   -2.2631   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -2.1657    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913   -1.2264   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9969    0.8145    5.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -0.9437    4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3367    0.8908   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622   -0.2428   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387    1.0122    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2147    1.8710   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2739   -2.3874   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7428   -0.5628    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228   -1.8791    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -2.2789    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0800   -1.1800    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7302   -0.3668    4.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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      -6.911  -2.154  -1.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.763  -1.172  -0.565  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.460  -1.150   0.212  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.805   0.176  -0.138  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.548   0.288  -1.586  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.330   0.447  -2.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.141   0.530  -1.226  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.952   0.697  -1.830  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.316   0.790  -1.045  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.190  -0.347  -1.510  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.486  -0.232  -3.006  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.457  -0.522  -0.754  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.310   0.662  -0.842  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.999   1.633  -1.503  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.613   0.735  -0.120  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.311   2.055  -0.362  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.583   2.260  -1.727  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.576   2.068   0.462  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.433   0.993  -0.040  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.713   0.743   0.539  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.053   1.492   1.492  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.540  -0.340   0.010  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.818  -0.077  -1.455  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.851  -0.415   0.742  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.629  -1.572   0.114  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.661  -0.631   2.119  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.191   0.218   3.052  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.022   0.044   4.461  0.00  0.00           N+0
HETATM   29  O   UNK     0      11.861   1.203   2.681  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.711  -0.107  -0.233  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.090  -0.259  -0.764  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.820   1.050  -0.292  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.837  -1.413  -0.216  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.029  -1.323   1.246  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.983  -1.448   2.263  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.302  -1.199   1.648  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.660  -1.093   3.041  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.917  -0.997   3.278  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.750  -1.090   4.062  0.00  0.00           O+0
HETATM   40  H   UNK     0      -7.776  -2.283  -2.040  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.111  -2.911  -1.561  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.811  -1.985  -0.043  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.677  -1.144   1.292  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.480   1.028   0.161  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.924   0.261   0.494  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.414   0.233  -2.283  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.248   0.516  -3.131  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.130   0.468  -0.151  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.965   0.758  -2.901  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.111   0.578   0.045  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.759   1.778  -1.077  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.536  -1.268  -1.432  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.837  -0.872  -3.621  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.424   0.839  -3.322  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.530  -0.561  -3.171  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.238  -0.829   0.300  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.971  -1.422  -1.193  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.209  -0.131  -0.455  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.493   0.635   0.971  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.646   2.879  -0.007  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.174   3.054  -1.762  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.275   1.744   1.492  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.088   3.033   0.467  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.136   0.384  -0.830  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.967  -1.288   0.106  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.977   1.006  -1.615  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.911  -0.350  -2.030  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.652  -0.697  -1.790  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.432   0.509   0.536  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.920  -2.263  -0.372  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.104  -2.166   0.944  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.391  -1.226  -0.603  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.997   0.815   5.136  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.921  -0.944   4.785  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.646   0.120   0.857  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.337   0.891  -0.676  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.062  -0.243  -1.861  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.739   1.012   0.812  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.841   1.064  -0.677  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.215   1.871  -0.685  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.274  -2.387  -0.361  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.796  -1.608  -0.758  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.743  -0.563   2.841  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.023  -1.879   1.842  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.284  -2.279   2.975  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.080  -1.180   0.865  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.730  -0.367   4.745  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   12   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   56   57                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   58   59                                             
CONECT   16   15   17   18   60                                             
CONECT   17   16   61                                                       
CONECT   18   16   19   62   63                                             
CONECT   19   18   20   64                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   25   26   69                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   73   74                                                  
CONECT   29   27                                                            
CONECT   30    2   31   75   76                                             
CONECT   31   30   32   33   77                                             
CONECT   32   31   78   79   80                                             
CONECT   33   31   34   81   82                                             
CONECT   34   33   35   36                                                  
CONECT   35   34   83   84   85                                             
CONECT   36   34   37   86                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   87                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  172    0
END

RDKit          3D

87 86  0  0  0  0  0  0  0  0999 V2000
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    3.3098    0.6616   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.6326   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.7348   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    2.0551   -0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5829    2.2598   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7127    0.7427    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Kalimantacin b	MeSH

Chemical Formula

C₃₀H₄₈N₂O₇

Average Mass

548.7210 Da

Monoisotopic Mass

548.34615 Da

IUPAC Name

(2E,5S,10Z,12E,15R,19S)-20-[(2S,3S)-3-(carbamoyloxy)-2-methylbutanamido]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid

Traditional Name

(2E,5S,10Z,12E,15R,19S)-20-[(2S,3S)-3-(carbamoyloxy)-2-methylbutanamido]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O

InChI Identifier

InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+

InChI Key

GENAAYFYLGYPIQ-JOPGMDTFSA-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
Alcaligenes	NPAtlas	8621352

Species Where Detected

Species Name	Source	Reference
Alcaligenes sp. YL-02632S	KNApSAcK Database	22123792

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	4.26	ALOGPS
logP	4.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	5.16	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.02 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	154.62 m³·mol⁻¹	ChemAxon
Polarizability	63.52 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA015478

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016190

Chemspider ID

8658030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66135

Good Scents ID

Not Available

References

General References

Davies JA, Bull FM, Walker PD, Weir ANM, Lavigne R, Masschelein J, Simpson TJ, Race PR, Crump MP, Willis CL: Total Synthesis of Kalimantacin A. Org Lett. 2020 Aug 21;22(16):6349-6353. doi: 10.1021/acs.orglett.0c02190. Epub 2020 Aug 10. [PubMed:32806153 ]
Thistlethwaite IRG, Bull FM, Cui C, Walker PD, Gao SS, Wang L, Song Z, Masschelein J, Lavigne R, Crump MP, Race PR, Simpson TJ, Willis CL: Elucidation of the relative and absolute stereochemistry of the kalimantacin/batumin antibiotics. Chem Sci. 2017 Sep 1;8(9):6196-6201. doi: 10.1039/c7sc01670k. Epub 2017 Jul 11. [PubMed:28989652 ]

Showing NP-Card for Kalimantacin A (NP0023089)

MOL for NP0023089 (Kalimantacin A)

3D MOL for NP0023089 (Kalimantacin A)

3D SDF for NP0023089 (Kalimantacin A)

3D-SDF for NP0023089 (Kalimantacin A)

PDB for NP0023089 (Kalimantacin A)

3D PDB for NP0023089 (Kalimantacin A)

SMILES for NP0023089 (Kalimantacin A)

INCHI for NP0023089 (Kalimantacin A)

Structure for NP0023089 (Kalimantacin A)

3D Structure for NP0023089 (Kalimantacin A)