NP-MRD: Showing NP-Card for (3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol (NP0160809)

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Record Information

Version

2.0

Created at

2022-09-02 18:51:02 UTC

Updated at

2022-09-02 18:51:02 UTC

NP-MRD ID

NP0160809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

Description

3',4'-Epoxymonoanhydrobacterioruberin belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Thus, 3',4'-epoxymonoanhydrobacterioruberin is considered to be an isoprenoid. Based on a literature review very few articles have been published on 3',4'-epoxymonoanhydrobacterioruberin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220512D          

 54 54  0  0  1  0            999 V2000
    1.6671    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0335   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4625   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1769    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1769    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8914   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6059    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3203   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0348    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0348    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7493   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4638    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1782   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8927    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8927    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6072   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3216    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0361   -0.2382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.0361   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7506   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7506   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7506   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5756   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9256   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7506    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4651    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1631   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3381    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    2.8408    0.0000 O   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  0  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

128128  0  0  0  0  0  0  0  0999 V2000
   18.4047   -1.2674    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1892    0.0884    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3751    0.6390    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0269    0.6883    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917    1.9955    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    1.9295    0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3804    1.3086    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4600    0.0250    1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8886    0.0711    0.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4729   -0.3089    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.6800   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5295    0.6030    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1557    0.1291    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803    0.9126    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401    0.3031    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -1.1769    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    1.0825    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    0.4612    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    1.1117    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.3934    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.0804    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.0355    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.3405    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.7622    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -0.3181    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.3846    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.7876    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.4741    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816    0.0569    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -0.7376    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738   -0.2124   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412    1.1969   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9848   -1.0487   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1208   -0.4545   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3852   -1.1038   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4393   -0.4373   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2546    0.8944   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7311   -1.0573   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8015   -0.4894   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0552   -1.2447   -1.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.3660   -1.9433    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5833   -1.2297    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6384   -0.3724    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3545   -0.9446    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3843    0.9980    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3381   -0.0371    3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4537   -1.8295   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3972   -2.8301   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3999   -0.7397   -3.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7059   -2.3901   -2.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1988    1.4560   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3477    2.3517   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    1.5433   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7335    0.1904   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1523   -2.0107    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7058   -1.3906    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2954    0.3651    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2957    0.1945    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4618    1.7384    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2450    0.1635    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2885    2.7001    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5800    2.5406    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3891    3.0301    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5827    1.9458    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417   -0.4011   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820   -2.1731    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8227   -2.3248   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -1.5124   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979    1.6497    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9177    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160    1.9513    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129   -1.6033   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3736   -1.4920    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -1.6630    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    2.1444    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.6047    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    2.1954    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.4100   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022220512D          

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 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(C1OC1\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1

> <INCHI_KEY>
HKXMBXXNJAICIG-TVOYLSQCSA-N

> <FORMULA>
C50H74O4

> <MOLECULAR_WEIGHT>
739.138

> <EXACT_MASS>
738.558710863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.19186720445573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
10.431087049666669

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.518142973357126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.971711733947586

> <JCHEM_PKA_STRONGEST_BASIC>
-0.756050777557424

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
248.49540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.112   7.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.112   6.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.446   5.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.778   5.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.659  -1.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.993   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.326  -0.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.660   0.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.994  -0.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.994  -1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.328   0.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.661  -0.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.995   0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.329  -0.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.329  -1.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.662   0.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.996  -0.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.330   0.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.663  -0.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.997   0.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.997   1.865   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.331  -0.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.664   0.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.998  -0.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.332   0.325   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.332   1.865   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.665  -0.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.999   0.325   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -28.333  -0.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -29.666   0.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -29.666   1.865   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -31.000  -0.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.334   0.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -33.667  -0.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -33.667  -1.985   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -35.001  -2.755   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -35.001  -4.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -35.001  -5.835   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -36.541  -4.295   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -33.461  -4.295   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -35.001   0.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -36.335   1.095   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -35.771  -1.008   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -34.231   1.659   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.223   4.739   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.659   2.635   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.119   5.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   40   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51    6   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₄O₄

Average Mass

739.1380 Da

Monoisotopic Mass

738.55871 Da

IUPAC Name

(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(C1OC1\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1

InChI Key

HKXMBXXNJAICIG-TVOYLSQCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	8.58	ALOGPS
logP	10.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	248.5 m³·mol⁻¹	ChemAxon
Polarizability	96.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023101

Chemspider ID

78443785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol (NP0160809)

MOL for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

3D MOL for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

3D SDF for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

3D-SDF for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

PDB for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

3D PDB for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

SMILES for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

INCHI for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

Structure for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)

3D Structure for NP0160809 ((3s)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-2,6-dimethylheptane-2,6-diol)