NP-MRD: Showing NP-Card for Lolitrem F (NP0001818)

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Record Information

Version

1.0

Created at

2020-10-21 16:45:27 UTC

Updated at

2021-07-15 16:45:21 UTC

NP-MRD ID

NP0001818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lolitrem F

Provided By

NPAtlas

Description

Lolitrem F is found in Epichloe festucae and Neotyphodium. It was first documented in 1998 (PMID: 10554283). Based on a literature review very few articles have been published on (1S,9R,13S,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0²,¹⁷.0⁴,¹⁶.0⁷,¹⁵.0⁹,¹³.0²²,³⁶.0²³,²⁵.0²³,³³.0²⁶,³¹]Hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117063D          

105114  0  0  0  0            999 V2000
    9.2449    2.0469    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    0.6010    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430   -0.2237    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.1313    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971   -1.3150    1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1242   -1.5565    2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4122    1.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6957   -0.7346    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6340   -0.6689   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    0.4389   -0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9973    0.8326   -1.5724 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7471    1.5960   -1.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0060    0.6201   -0.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -0.6925   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.1251    0.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3945    2.5689    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.9305   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.8799   -2.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.6502   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.5144   -3.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195    0.2729   -3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.1743   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.3099   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    0.5523   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.7277   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.7800    1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9343    0.2673    1.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2033    0.3653    2.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222   -0.1247    2.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372    0.6136    1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9113    1.9724    1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    0.1472    0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0347    0.6116    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.7305    1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5888    0.2006   -0.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0289    0.7117   -0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7723    0.0688   -1.2487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9873   -0.0761   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5577   -0.4170   -3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2189   -1.2372   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4457   -2.3850   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778   -1.4437   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685   -1.1990    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7548    0.0980    1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8122    0.2230    2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0318    0.8510    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -1.6279   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4049   -1.1470   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -2.9937   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -1.8096    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    2.2748    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    2.4042    2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383    2.6826    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.1514    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706   -1.2823    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019   -0.0888   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    0.7843    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -1.8456    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -2.4428    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    0.2907    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.2548   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.0195   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.5568   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.8989   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.4623   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -1.2266   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.3916   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4799   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    2.7549    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    3.2073    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8153    1.0031   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2171    1.3104    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.4020    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -1.2060    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.0317    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    2.0535    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -1.3718    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.8022    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0809    1.8069   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6593    0.6939   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283   -2.0635   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1242   -3.1373   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844   -2.9559   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3081   -0.5833   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7318   -1.5267   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4245    1.2676    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9249    1.4595    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    0.1648    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1989    1.5599    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -0.0593   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863   -1.4319   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -1.6112   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -3.4925   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -2.8824   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -3.6603    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
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  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
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 47 50  1  0  0  0  0
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 34  7  1  0  0  0  0
 44 36  1  0  0  0  0
 32 10  1  0  0  0  0
 30 13  1  0  0  0  0
 34 32  1  0  0  0  0
 27 15  1  0  0  0  0
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  1 51  1  0  0  0  0
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M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
    9.2449    2.0469    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    0.6010    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430   -0.2237    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.1313    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971   -1.3150    1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1242   -1.5565    2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4122    1.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6957   -0.7346    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6340   -0.6689   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    0.4389   -0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3714    0.9305   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5668    0.1743   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.3099   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    0.5523   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.7277   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.7800    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.2673    1.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2033    0.3653    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.1247    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.6136    1.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9113    1.9724    1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    0.1472    0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0347    0.6116    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117063D          

105114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C6C(=O)[C@]7([H])[C@]([H])(C([H])([H])C6=C45)C(OC7(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]3([H])[C@@]([H])(O[C@@]([H])(OC3(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]213

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25-,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1

> <INCHI_KEY>
HGBZMCXKHKZYBF-RMEULMKZSA-N

> <FORMULA>
C42H55NO7

> <MOLECULAR_WEIGHT>
685.902

> <EXACT_MASS>
685.397853115

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.51978191504858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,13S,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0^{2,17}.0^{4,16}.0^{7,15}.0^{9,13}.0^{22,36}.0^{23,25}.0^{23,33}.0^{26,31}]hexatriaconta-2(17),4,6,15-tetraen-8-one

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.509049054

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.504743011546754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.145436853461753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.598610617323176

> <JCHEM_POLAR_SURFACE_AREA>
102.54000000000002

> <JCHEM_REFRACTIVITY>
189.21600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,13S,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0^{2,17}.0^{4,16}.0^{7,15}.0^{9,13}.0^{22,36}.0^{23,25}.0^{23,33}.0^{26,31}]hexatriaconta-2(17),4,6,15-tetraen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
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    6.8754   -1.6112   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -3.4925   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -2.8824   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -3.6603    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  1
 33 34  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  6
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
  8 47  1  0
 47 48  1  6
 47 49  1  0
 47 50  1  0
 50  5  1  0
 34  7  1  0
 44 36  1  0
 32 10  1  0
 30 13  1  0
 34 32  1  0
 27 15  1  0
 25 17  2  0
 24 19  1  0
 38 22  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  1
  7 59  1  6
  8 60  1  1
 10 61  1  1
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 18 72  1  0
 20 73  1  0
 21 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  6
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
 36 86  1  6
 37 87  1  6
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 49103  1  0
 49104  1  0
 49105  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.245   2.047   1.773  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.951   0.601   1.580  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.043  -0.224   0.990  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.785   0.131   1.926  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.397  -1.315   1.768  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.124  -1.557   2.195  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.133  -1.412   1.275  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.696  -0.735   0.041  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.634  -0.669  -0.880  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.865   0.439  -0.443  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.997   0.833  -1.572  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.747   1.596  -1.135  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.006   0.620  -0.206  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.970  -0.693  -0.908  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.353   1.125   0.123  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.395   2.569   0.526  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.371   0.931  -0.925  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.568   0.880  -2.249  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.857   0.650  -2.502  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.547   0.514  -3.681  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.920   0.273  -3.689  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.567   0.174  -2.456  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.878   0.310  -1.287  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.499   0.552  -1.291  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.570   0.728  -0.288  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.355   0.780   1.209  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.934   0.267   1.232  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.203   0.365   2.502  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.222  -0.125   2.202  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.837   0.614   1.052  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.911   1.972   1.449  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.233   0.147   0.844  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.035   0.612   2.033  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.898  -0.731   1.784  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.589   0.201  -0.011  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.029   0.712  -0.118  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.772   0.069  -1.249  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.987  -0.076  -2.476  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.558  -0.417  -3.534  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.219  -1.237  -0.648  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.446  -2.385  -1.261  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.678  -1.444  -0.983  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.968  -1.199   0.700  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.755   0.098   1.088  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.812   0.223   2.263  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.032   0.851   1.379  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.804  -1.628  -0.454  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.405  -1.147  -1.749  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.169  -2.994  -0.748  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.721  -1.810   0.535  0.00  0.00           O+0
HETATM   51  H   UNK     0      10.332   2.275   1.707  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.926   2.404   2.776  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.738   2.683   1.029  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.001   0.151   1.405  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.871  -1.282   1.282  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.102  -0.089  -0.116  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.039   0.784   2.348  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.079  -1.846   2.502  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.820  -2.443   0.940  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.022   0.291   0.212  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.636   1.255  -0.306  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.740  -0.020  -2.248  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.542   1.557  -2.249  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.161   1.899  -1.994  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.156   2.462  -0.536  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.946  -1.227  -0.790  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.197  -1.392  -0.599  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.773  -0.480  -1.999  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.284   2.755   1.604  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.345   3.207   0.012  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.394   3.023   0.254  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.815   1.003  -3.007  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.073   0.586  -4.652  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.422   0.173  -4.623  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.457   1.828   1.515  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.007   0.075   1.727  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.994  -0.800   0.936  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.217   1.310   3.034  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.616  -0.402   3.202  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.108  -1.206   1.936  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.844   0.032   3.082  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.961   2.054   2.427  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.300  -1.372   2.482  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.101   0.802   0.765  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.657  -0.885   0.241  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.081   1.807  -0.108  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.659   0.694  -1.480  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.728  -2.063  -2.022  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.124  -3.137  -1.743  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.884  -2.956  -0.490  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.308  -0.583  -0.713  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.732  -1.527  -2.104  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.043  -2.401  -0.585  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.976  -0.487   2.216  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.342   0.084   3.228  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.425   1.268   2.251  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.925   1.460   2.311  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.892   0.165   1.556  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.199   1.560   0.555  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.258  -0.059  -1.831  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.486  -1.432  -1.827  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.875  -1.611  -2.619  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.740  -3.493  -1.559  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.121  -2.882  -1.066  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.270  -3.660   0.151  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   54   55   56                                             
CONECT    4    2    5   57                                                  
CONECT    5    4    6   50   58                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   34   59                                             
CONECT    8    7    9   47   60                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   32   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   15   30                                             
CONECT   14   13   66   67   68                                             
CONECT   15   13   16   17   27                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   18   25                                                  
CONECT   18   17   19   72                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   73                                                  
CONECT   21   20   22   74                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   15   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   31   32   13                                             
CONECT   31   30   82                                                       
CONECT   32   30   33   10   34                                             
CONECT   33   32   34                                                       
CONECT   34   33    7   32   83                                             
CONECT   35   23   36   84   85                                             
CONECT   36   35   37   44   86                                             
CONECT   37   36   38   40   87                                             
CONECT   38   37   39   22                                                  
CONECT   39   38                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40   88   89   90                                             
CONECT   42   40   91   92   93                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   46   36                                             
CONECT   45   44   94   95   96                                             
CONECT   46   44   97   98   99                                             
CONECT   47    8   48   49   50                                             
CONECT   48   47  100  101  102                                             
CONECT   49   47  103  104  105                                             
CONECT   50   47    5                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  228    0
END

RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
    9.2449    2.0469    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    0.6010    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430   -0.2237    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.1313    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971   -1.3150    1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1242   -1.5565    2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4122    1.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6957   -0.7346    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6340   -0.6689   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    0.4389   -0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9973    0.8326   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.5960   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.6201   -0.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -0.6925   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.1251    0.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3945    2.5689    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.9305   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.8799   -2.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.6502   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.5144   -3.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195    0.2729   -3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.1743   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.3099   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    0.5523   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.7277   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.7800    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.2673    1.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2033    0.3653    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.1247    2.2020 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

Not Available

Chemical Formula

C₄₂H₅₅NO₇

Average Mass

685.9020 Da

Monoisotopic Mass

685.39785 Da

IUPAC Name

(1S,9R,13S,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0^{2,17}.0^{4,16}.0^{7,15}.0^{9,13}.0^{22,36}.0^{23,25}.0^{23,33}.0^{26,31}]hexatriaconta-2(17),4,6,15-tetraen-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](CC6=C5NC5=C6C6=C(C=C5)C(=O)[C@@H]5[C@H](C6)C(C)(C)OC5(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1

InChI Identifier

InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25-,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1

InChI Key

HGBZMCXKHKZYBF-RMEULMKZSA-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
Epichloe festucae	LOTUS Database	35616633
Neotyphodium	NPAtlas	10554283

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.75	ALOGPS
logP	6.51	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	189.22 m³·mol⁻¹	ChemAxon
Polarizability	79.52 Å³	ChemAxon
Number of Rings	10	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

NPA014308

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10532622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Munday-Finch SC, Wilkins AL, Miles CO: Isolation of Lolicine A, Lolicine B, Lolitriol, and Lolitrem N from Lolium perenne Infected with Neotyphodium lolii and Evidence for the Natural Occurrence of 31-Epilolitrem N and 31-Epilolitrem F. J Agric Food Chem. 1998 Feb 16;46(2):590-598. doi: 10.1021/jf9706787. [PubMed:10554283 ]

Showing NP-Card for Lolitrem F (NP0001818)

MOL for NP0001818 (Lolitrem F)

3D MOL for NP0001818 (Lolitrem F)

3D SDF for NP0001818 (Lolitrem F)

3D-SDF for NP0001818 (Lolitrem F)

PDB for NP0001818 (Lolitrem F)

3D PDB for NP0001818 (Lolitrem F)

SMILES for NP0001818 (Lolitrem F)

INCHI for NP0001818 (Lolitrem F)

Structure for NP0001818 (Lolitrem F)

3D Structure for NP0001818 (Lolitrem F)