NP-MRD: Showing NP-Card for Marinomycin C (NP0006200)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:14 UTC

Updated at

2024-09-12 19:53:30 UTC

NP-MRD ID

NP0006200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marinomycin C

Provided By

NPAtlas

Description

Marinomycin C belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Marinomycin C is found in Marinispora sp. Based on a literature review very few articles have been published on Marinomycin C.

Structure

MOL SDF PDB SMILES InChI

NP0006200
  Mrv2104 05272322253D          

148150  0  0  0  0            999 V2000
    0.0090    7.7537    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    6.7815    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    5.9987    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    5.9522    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    5.6981    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    5.7702   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    5.2541    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    5.4300    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    5.2947   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    5.5175   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    6.8322   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683    7.0900   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0442    6.0387   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5692    4.7287   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    3.6943   -2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196    4.4671   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595    3.0721   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    2.4307   -2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    2.6615   -0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    1.2456   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1413    0.9359    1.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6386    1.2528    1.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1354    1.1069    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    0.3580    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.8967   -0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8006   -0.6113   -0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7439   -0.9779    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -1.0090   -0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3776   -2.5108   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -3.2566   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -4.7588   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6413   -5.2626    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -5.4020   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8659   -5.2070   -0.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3490   -3.8996   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -6.2768   -0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4804   -6.2127    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -6.3338    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -6.1200   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -6.0531    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -6.1771   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -6.1408    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -5.1284    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2634   -5.0545    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4236   -5.2927    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5885   -5.7220   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0767   -7.0306   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2166   -7.5816   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647   -6.8347   -3.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8773   -0.6503   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7709    0.5404   -0.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4717    2.0165   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    2.7678    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    4.2633    0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2380    4.6926    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    4.7761    1.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6888    6.3105    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8976    6.8698    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    6.8275    2.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5059    7.3825   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    8.7261    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8913    4.7310    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056    5.6608    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    5.0149   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    7.6671   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5335    8.1149   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0869    6.2586   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3394    4.0225   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363    0.6898   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5237    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -0.1246    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8485    2.2711    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6252    1.8052    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2394   -0.5444    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4882   -1.9186    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

NP0006200
  Mrv2104 05272322253D          

148150  0  0  0  0            999 V2000
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  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4 77  1  0  0  0  0
  5 78  1  0  0  0  0
  6 79  1  0  0  0  0
  7 80  1  0  0  0  0
  8 81  1  0  0  0  0
  9 82  1  0  0  0  0
 11 83  1  0  0  0  0
 12 84  1  0  0  0  0
 13 85  1  0  0  0  0
 15 86  1  0  0  0  0
 20 87  1  6  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  6  0  0  0
 23 91  1  0  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 24 94  1  0  0  0  0
 25 95  1  0  0  0  0
 25 96  1  0  0  0  0
 26 97  1  6  0  0  0
 27 98  1  0  0  0  0
 28 99  1  0  0  0  0
 28100  1  0  0  0  0
 29101  1  0  0  0  0
 30102  1  0  0  0  0
 31103  1  6  0  0  0
 32104  1  0  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 34107  1  1  0  0  0
 35108  1  0  0  0  0
 36109  1  0  0  0  0
 36110  1  0  0  0  0
 38111  1  0  0  0  0
 38112  1  0  0  0  0
 38113  1  0  0  0  0
 39114  1  0  0  0  0
 40115  1  0  0  0  0
 41116  1  0  0  0  0
 42117  1  0  0  0  0
 43118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  0  0  0  0
 47121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 51124  1  0  0  0  0
 56125  1  6  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 58128  1  6  0  0  0
 59129  1  0  0  0  0
 59130  1  0  0  0  0
 59131  1  0  0  0  0
 60132  1  0  0  0  0
 61133  1  0  0  0  0
 61134  1  0  0  0  0
 62135  1  6  0  0  0
 63136  1  0  0  0  0
 64137  1  0  0  0  0
 64138  1  0  0  0  0
 65139  1  0  0  0  0
 66140  1  0  0  0  0
 67141  1  6  0  0  0
 68142  1  0  0  0  0
 69143  1  0  0  0  0
 69144  1  0  0  0  0
 70145  1  6  0  0  0
 71146  1  0  0  0  0
 72147  1  0  0  0  0
 72148  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C([H])C([H])=C1\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C58H76O14/c1-39-19-11-7-5-9-13-21-43-23-15-29-53(67)55(43)57(69)72-52(34-42(4)60)38-48(64)28-18-26-46(62)36-50(66)32-40(2)20-12-8-6-10-14-22-44-24-16-30-54(68)56(44)58(70)71-51(33-41(3)59)37-47(63)27-17-25-45(61)35-49(65)31-39/h5-26,29-30,41-42,45-52,59-68H,27-28,31-38H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,21-13-,22-14+,25-17+,26-18+,39-19+,40-20+/t41-,42-,45-,46-,47+,48+,49+,50+,51+,52+/s2

> <INCHI_KEY>
GXBIDOSKEKEFEF-DLZCITRINA-N

> <FORMULA>
C58H76O14

> <MOLECULAR_WEIGHT>
997.232

> <EXACT_MASS>
996.523507127

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
114.20764228701546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6S,8E,10S,12S,14E,16E,18E,20Z,30S,32S,34E,36S,38S,40E,42E,44E,46E)-6,10,12,26,32,36,38,52-octahydroxy-4,30-bis[(2R)-2-hydroxypropyl]-14,40-dimethyl-3,29-dioxatricyclo[46.4.0.0^{22,27}]dopentaconta-1(52),8,14,16,18,20,22,24,26,34,40,42,44,46,48,50-hexadecaene-2,28-dione

> <JCHEM_LOGP>
7.377922563333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.97121327826711

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.36916573959337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457195046769174

> <JCHEM_POLAR_SURFACE_AREA>
254.89999999999995

> <JCHEM_REFRACTIVITY>
293.73759999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6S,8E,10S,12S,14E,16E,18E,20Z,30S,32S,34E,36S,38S,40E,42E,44E,46E)-6,10,12,26,32,36,38,52-octahydroxy-4,30-bis[(2R)-2-hydroxypropyl]-14,40-dimethyl-3,29-dioxatricyclo[46.4.0.0^{22,27}]dopentaconta-1(52),8,14,16,18,20,22,24,26,34,40,42,44,46,48,50-hexadecaene-2,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0006200                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       0.009   7.754   0.433  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.152   6.782   1.575  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.832   5.999   2.064  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.208   5.952   1.624  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.622   5.698   0.371  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.004   5.770  -0.053  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.046   5.254   0.617  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.429   5.430   0.232  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.909   5.295  -1.013  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.330   5.518  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.822   6.832  -1.311  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.168   7.090  -1.583  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.044   6.039  -1.854  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.569   4.729  -1.852  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.425   3.694  -2.103  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.220   4.467  -1.585  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.759   3.072  -1.574  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.461   2.431  -2.566  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.750   2.662  -0.282  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.565   1.246  -0.065  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.141   0.936   1.327  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.639   1.253   1.433  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.135   1.107   2.867  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.382   0.358   0.606  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.065   0.897  -0.187  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.801  -0.611  -0.100  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.744  -0.978   1.284  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.479  -1.009  -0.786  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.378  -2.511  -0.895  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.426  -3.257  -0.311  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.409  -4.759  -0.358  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.641  -5.263   0.957  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.142  -5.402  -0.935  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.866  -5.207  -0.101  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.349  -3.900  -0.358  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.821  -6.277  -0.486  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.480  -6.213   0.302  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.342  -6.334   1.797  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.651  -6.120  -0.362  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.975  -6.053   0.215  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.087  -6.177  -0.528  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.429  -6.141   0.004  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.919  -5.128   0.734  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.263  -5.054   1.266  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.424  -5.293   0.631  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.588  -5.722  -0.767  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.077  -7.031  -0.944  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.217  -7.582  -2.218  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.865  -6.835  -3.337  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.387  -5.535  -3.180  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.055  -4.889  -4.345  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.265  -4.951  -1.904  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.810  -3.538  -1.847  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.133  -3.046  -2.740  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.319  -2.885  -0.781  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.096  -1.456  -0.707  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.136  -0.894   0.277  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.580  -1.237  -0.104  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.558  -0.696   0.931  0.00  0.00           C+0
HETATM   60  O   UNK     0     -10.877  -0.650  -1.368  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.638  -1.189  -0.265  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.294   0.301  -0.167  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.811   0.792   1.076  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.771   0.540  -0.205  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.472   2.017  -0.297  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.150   2.768   0.769  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.062   4.263   0.755  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.238   4.693   1.440  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.796   4.776   1.460  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.689   6.311   1.428  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.898   6.870   1.966  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.503   6.827   2.262  0.00  0.00           C+0
HETATM   73  H   UNK     0      -0.506   7.383  -0.459  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.418   8.726   0.699  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.052   7.942   0.168  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.637   5.384   2.942  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.937   6.143   2.410  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.897   5.513  -0.419  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.163   6.298  -0.992  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.891   4.731   1.560  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.106   5.661   1.055  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.278   5.015  -1.853  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.155   7.667  -1.103  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.534   8.115  -1.583  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.087   6.259  -2.065  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.339   4.022  -2.153  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.136   0.690  -0.821  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.599   1.524   2.079  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.002  -0.125   1.558  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.848   2.271   1.090  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.979   0.087   3.237  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.625   1.805   3.537  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.213   1.298   2.918  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.239  -0.544   0.939  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.505   1.436   0.588  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.695   1.277  -1.145  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.633  -1.160  -0.558  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.488  -1.919   1.320  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.436  -0.593  -1.799  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.628  -0.609  -0.221  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.164  -3.000  -1.469  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.632  -2.767   0.250  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.252  -5.111  -0.967  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.325  -4.598   1.592  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.982  -5.028  -1.955  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.342  -6.479  -1.008  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.092  -5.274   0.968  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.450  -3.859   0.016  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.612  -6.186  -1.561  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.252  -7.275  -0.335  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.383  -7.117   2.047  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.275  -6.606   2.297  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.009  -5.389   2.224  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.626  -6.091  -1.453  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.066  -5.900   1.288  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.021  -6.375  -1.597  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.057  -6.984  -0.277  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.275  -4.291   1.002  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.313  -4.706   2.297  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.355  -5.167   1.180  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.335  -7.641  -0.080  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.588  -8.597  -2.337  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.957  -7.263  -4.332  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.571  -4.064  -4.118  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.268  -1.018  -1.699  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.934  -1.288   1.281  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.045   0.197   0.312  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.711  -2.321  -0.192  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.489   0.396   1.006  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.590  -0.925   0.642  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.372  -1.127   1.920  0.00  0.00           H+0
HETATM  132  H   UNK     0     -11.787  -0.908  -1.604  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.962  -1.671  -0.980  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.462  -1.688   0.697  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.781   0.850  -0.982  0.00  0.00           H+0
HETATM  136  H   UNK     0      -6.606   1.746   1.117  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.323   0.045  -1.075  0.00  0.00           H+0
HETATM  138  H   UNK     0      -4.303   0.116   0.692  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.626   2.486  -1.266  0.00  0.00           H+0
HETATM  140  H   UNK     0      -4.057   2.295   1.745  0.00  0.00           H+0
HETATM  141  H   UNK     0      -4.108   4.654  -0.267  0.00  0.00           H+0
HETATM  142  H   UNK     0      -5.050   5.598   1.765  0.00  0.00           H+0
HETATM  143  H   UNK     0      -2.831   4.453   2.510  0.00  0.00           H+0
HETATM  144  H   UNK     0      -1.903   4.333   1.001  0.00  0.00           H+0
HETATM  145  H   UNK     0      -2.622   6.651   0.389  0.00  0.00           H+0
HETATM  146  H   UNK     0      -3.821   7.840   1.905  0.00  0.00           H+0
HETATM  147  H   UNK     0      -1.477   6.288   3.219  0.00  0.00           H+0
HETATM  148  H   UNK     0      -1.692   7.871   2.550  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   72                                                  
CONECT    3    2    4   76                                                  
CONECT    4    3    5   77                                                  
CONECT    5    4    6   78                                                  
CONECT    6    5    7   79                                                  
CONECT    7    6    8   80                                                  
CONECT    8    7    9   81                                                  
CONECT    9    8   10   82                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   83                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   14   85                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   86                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25   87                                             
CONECT   21   20   22   88   89                                             
CONECT   22   21   23   24   90                                             
CONECT   23   22   91   92   93                                             
CONECT   24   22   94                                                       
CONECT   25   20   26   95   96                                             
CONECT   26   25   27   28   97                                             
CONECT   27   26   98                                                       
CONECT   28   26   29   99  100                                             
CONECT   29   28   30  101                                                  
CONECT   30   29   31  102                                                  
CONECT   31   30   32   33  103                                             
CONECT   32   31  104                                                       
CONECT   33   31   34  105  106                                             
CONECT   34   33   35   36  107                                             
CONECT   35   34  108                                                       
CONECT   36   34   37  109  110                                             
CONECT   37   36   38   39                                                  
CONECT   38   37  111  112  113                                             
CONECT   39   37   40  114                                                  
CONECT   40   39   41  115                                                  
CONECT   41   40   42  116                                                  
CONECT   42   41   43  117                                                  
CONECT   43   42   44  118                                                  
CONECT   44   43   45  119                                                  
CONECT   45   44   46  120                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48  121                                                  
CONECT   48   47   49  122                                                  
CONECT   49   48   50  123                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  124                                                       
CONECT   52   50   53   46                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   61  125                                             
CONECT   57   56   58  126  127                                             
CONECT   58   57   59   60  128                                             
CONECT   59   58  129  130  131                                             
CONECT   60   58  132                                                       
CONECT   61   56   62  133  134                                             
CONECT   62   61   63   64  135                                             
CONECT   63   62  136                                                       
CONECT   64   62   65  137  138                                             
CONECT   65   64   66  139                                                  
CONECT   66   65   67  140                                                  
CONECT   67   66   68   69  141                                             
CONECT   68   67  142                                                       
CONECT   69   67   70  143  144                                             
CONECT   70   69   71   72  145                                             
CONECT   71   70  146                                                       
CONECT   72   70    2  147  148                                             
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    9                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   15                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   51                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   61                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
CONECT  140   66                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
CONECT  143   69                                                            
CONECT  144   69                                                            
CONECT  145   70                                                            
CONECT  146   71                                                            
CONECT  147   72                                                            
CONECT  148   72                                                            
MASTER        0    0    0    0    0    0    0    0  148    0  300    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₇₆O₁₄

Average Mass

997.2320 Da

Monoisotopic Mass

996.52351 Da

IUPAC Name

(4S,6S,8E,10S,12S,14E,16E,18E,20Z,30S,32S,34E,36S,38S,40E,42E,44E,46E)-6,10,12,26,32,36,38,52-octahydroxy-4,30-bis[(2R)-2-hydroxypropyl]-14,40-dimethyl-3,29-dioxatricyclo[46.4.0.0^{22,27}]dopentaconta-1(52),8,14,16,18,20,22,24,26,34,40,42,44,46,48,50-hexadecaene-2,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C([H])C([H])=C1[H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C([H])C([H])=C1\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1/C58H76O14/c1-39-19-11-7-5-9-13-21-43-23-15-29-53(67)55(43)57(69)72-52(34-42(4)60)38-48(64)28-18-26-46(62)36-50(66)32-40(2)20-12-8-6-10-14-22-44-24-16-30-54(68)56(44)58(70)71-51(33-41(3)59)37-47(63)27-17-25-45(61)35-49(65)31-39/h5-26,29-30,41-42,45-52,59-68H,27-28,31-38H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,21-13-,22-14+,25-17+,26-18+,39-19+,40-20+/t41-,42-,45-,46-,47+,48+,49+,50+,51+,52+/s2

InChI Key

GXBIDOSKEKEFEF-DLZCITRINA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marinispora sp.	NPAtlas	16448135

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.38	ChemAxon
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	254.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	293.74 m³·mol⁻¹	ChemAxon
Polarizability	114.21 Å³	ChemAxon
Number of Rings	3	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

NPA016088

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Marinomycin C (NP0006200)

MOL for NP0006200 (Marinomycin C)

3D MOL for NP0006200 (Marinomycin C)

3D SDF for NP0006200 (Marinomycin C)

3D-SDF for NP0006200 (Marinomycin C)

PDB for NP0006200 (Marinomycin C)

3D PDB for NP0006200 (Marinomycin C)

SMILES for NP0006200 (Marinomycin C)

INCHI for NP0006200 (Marinomycin C)

Structure for NP0006200 (Marinomycin C)

3D Structure for NP0006200 (Marinomycin C)