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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:59:38 UTC

Update Date

2021-09-26 22:57:44 UTC

HMDB ID

HMDB0247840

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

Description

22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0¹,¹³.0²,²¹.0⁴,¹².0⁵,¹⁰.0¹⁹,²⁵]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review very few articles have been published on 22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0¹,¹³.0²,²¹.0⁴,¹².0⁵,¹⁰.0¹⁹,²⁵]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2s,13r,21s)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112102592D          

 31 38  0  0  0  0            999 V2000
    6.3479   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -1.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    1.6732    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  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  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  END

HMDB0247840
     RDKit          3D
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01...
 57 64  0  0  0  0  0  0  0  0999 V2000
   -2.5417    5.1394   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    4.3413   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    4.8618   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    4.0374   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6855   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    2.2785   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.0035   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    2.0968   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.8819   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.3763   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.8235    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.1198    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -3.0145    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -4.3188    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.7557    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -3.8384    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -2.5178    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.4341   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3879   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.0702   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.1033   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.3325   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7034   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.1604    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.0326    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.3818    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.7327    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.4251   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    0.9421    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7906    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.9085   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    4.8156   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    5.9213   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    4.4002   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.9970   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.2607    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -2.6690    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.9913    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -5.7815    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -4.1460    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.6759    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -2.2092   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.9342   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -0.3755   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6007   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.0976   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.7188    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.0009    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.1838    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -2.7718    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.9713    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.2656   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4523   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.6187    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0335    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.6740    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0943    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 31  9  1  0
 23  5  1  0
 28 26  1  0
 31  6  1  0
 18 10  2  0
 31 20  1  0
 17 12  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END


  Mrv1652309112102592D          

 31 38  0  0  0  0            999 V2000
    6.3479   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -1.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    1.6732    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  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  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247840

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=CC=CC=C1N4

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2

> <INCHI_KEY>
WIYUZYBFCWCCQJ-UHFFFAOYSA-N

> <FORMULA>
C26H26N2O3

> <MOLECULAR_WEIGHT>
414.505

> <EXACT_MASS>
414.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.224579436051876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.065253860523659

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.426678550122528

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.129578204028048

> <JCHEM_PKA_STRONGEST_BASIC>
8.639737598528175

> <JCHEM_POLAR_SURFACE_AREA>
68.72

> <JCHEM_REFRACTIVITY>
117.78160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247840
     RDKit          3D
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01...
 57 64  0  0  0  0  0  0  0  0999 V2000
   -2.5417    5.1394   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    4.3413   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    4.8618   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    4.0374   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6855   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    2.2785   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.0035   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    2.0968   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.8819   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.3763   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.8235    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.1198    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -3.0145    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -4.3188    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.7557    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -3.8384    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -2.5178    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.4341   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3879   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.0702   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.1033   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.3325   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7034   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.1604    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.0326    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.3818    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.7327    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.4251   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    0.9421    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7906    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.9085   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    4.8156   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    5.9213   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    4.4002   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.9970   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.2607    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -2.6690    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.9913    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -5.7815    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -4.1460    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.6759    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -2.2092   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.9342   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -0.3755   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6007   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.0976   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.7188    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.0009    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.1838    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -2.7718    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.9713    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.2656   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4523   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.6187    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0335    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.6740    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0943    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 31  9  1  0
 23  5  1  0
 28 26  1  0
 31  6  1  0
 18 10  2  0
 31 20  1  0
 17 12  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.849  -3.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.613  -4.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.413  -3.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.892  -3.368   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.335  -1.932   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.383  -0.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.395   0.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.780   1.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.462   2.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.079   2.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.634   0.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.376  -0.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.867  -0.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.725  -1.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.144  -1.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.305  -0.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.192   1.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.752   2.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.156   2.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.173   1.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.758  -0.054   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.536   4.016   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.159   3.322   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.327  -0.228   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.172   0.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.263  -0.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.749   0.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.145   1.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.054   2.689   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.567   2.287   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.274   3.123   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   17                                             
CONECT    9    8   10   23                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14   24                                             
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18    9                                                       
CONECT   24   13                                                            
CONECT   25   11   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   10                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   76    0
END

COMPND    HMDB0255440
HETATM    1  O1  UNL     1       2.232   4.974   0.104  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.244   4.087   0.492  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.466   4.323   1.611  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.516   3.423   1.981  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.720   2.286   1.230  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.071   2.109   0.147  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.052   2.939  -0.282  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.607   2.381  -1.419  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.261   0.983  -1.470  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.307   0.136  -0.869  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.536  -0.142  -1.346  1.00  0.00           N  
HETATM   12  C9  UNL     1       4.190  -0.948  -0.519  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.460  -1.504  -0.568  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.892  -2.316   0.437  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.072  -2.586   1.504  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.815  -2.024   1.534  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.342  -1.200   0.539  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.142  -0.527   0.345  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.883  -0.422   1.128  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.252  -0.239   0.163  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.368  -1.394  -0.601  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.575  -0.016   0.855  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.742   1.273   1.555  1.00  0.00           C  
HETATM   24  N2  UNL     1      -2.615  -0.224  -0.099  1.00  0.00           N  
HETATM   25  C20 UNL     1      -3.197  -1.545   0.029  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.302  -1.771  -0.976  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.939  -3.172  -0.860  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.709  -1.935  -0.542  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.321   0.120  -1.436  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.226   1.107  -1.648  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.039   0.935  -0.752  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.821   4.863  -0.685  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.671   5.231   2.161  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.120   3.611   2.855  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.100   0.759  -2.543  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.952   0.219  -2.255  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.134  -1.311  -1.398  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.870  -2.755   0.416  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.393  -3.232   2.321  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.134  -2.211   2.359  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.953   0.408   1.868  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.738  -1.408   1.633  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.541  -1.767  -0.708  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.656  -0.842   1.622  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.728   1.713   1.287  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.730   1.151   2.668  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.586  -1.697   1.069  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.446  -2.348  -0.121  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.055  -1.444  -2.000  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.629  -3.820  -0.042  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.104  -3.713  -1.818  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.506  -1.683  -1.259  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.956  -1.728   0.507  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.122  -0.799  -2.025  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.253   0.560  -1.896  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.864   0.986  -2.701  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.602   2.149  -1.584  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3    3    7
CONECT    3    4   33
CONECT    4    5    5   34
CONECT    5    6   23
CONECT    6    7    7   31
CONECT    7    8
CONECT    8    9
CONECT    9   10   31   35
CONECT   10   11   18   18
CONECT   11   12   36
CONECT   12   13   13   17
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18
CONECT   18   19
CONECT   19   20   41   42
CONECT   20   21   22   31
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45   46
CONECT   24   25   29
CONECT   25   26   47   48
CONECT   26   27   28   49
CONECT   27   28   50   51
CONECT   28   52   53
CONECT   29   30   54   55
CONECT   30   31   56   57
END

HMDB0247840
     RDKit          3D
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01...
 57 64  0  0  0  0  0  0  0  0999 V2000
   -2.5417    5.1394   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    4.3413   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    4.8618   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    4.0374   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6855   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    2.2785   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.0035   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    2.0968   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.8819   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.3763   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.8235    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.1198    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -3.0145    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -4.3188    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -4.7557    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -3.8384    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -2.5178    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.4341   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3879   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.0702   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.1033   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.3325   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7034   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.1604    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.0326    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.3818    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.7327    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.4251   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    0.9421    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7906    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.9085   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    4.8156   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    5.9213   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    4.4002   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.9970   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.2607    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -2.6690    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.9913    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -5.7815    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -4.1460    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.6759    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -2.2092   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.9342   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -0.3755   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6007   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.0976   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.7188    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.0009    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.1838    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -2.7718    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.9713    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.2656   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4523   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.6187    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0335    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.6740    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0943    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆N₂O₃

Average Molecular Weight

414.505

Monoisotopic Molecular Weight

414.194342705

IUPAC Name

22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

Traditional Name

22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

CAS Registry Number

Not Available

SMILES

OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=CC=CC=C1N4

InChI Identifier

InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2

InChI Key

WIYUZYBFCWCCQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Carbazole
3-alkylindole
Tetralin
Indole
Coumaran
Indole or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary alcohol
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	3.07	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.78 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	232.189	30932474
DeepCCS	[M+Na]+	207.386	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TMS,isomer #2	C[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	3688.8	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TMS,isomer #2	C[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	3641.1	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TMS,isomer #2	C[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	4530.1	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2[NH]1	3656.8	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2[NH]1	3687.5	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2[NH]1	4397.2	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #3	C[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C)C1=CC=CC=C31	3617.4	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #3	C[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C)C1=CC=CC=C31	3680.0	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TMS,isomer #3	C[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C)C1=CC=CC=C31	4336.4	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	3602.1	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	3697.9	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	4130.8	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	3908.7	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	3909.4	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CC3=C([NH]C4=CC=CC=C34)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	4636.4	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(CC3(O)C4CC5=CC=C(O)C6=C5C3(CCN4CC3CC3)C2O6)C2=CC=CC=C21	3891.4	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(CC3(O)C4CC5=CC=C(O)C6=C5C3(CCN4CC3CC3)C2O6)C2=CC=CC=C21	3968.9	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(CC3(O)C4CC5=CC=C(O)C6=C5C3(CCN4CC3CC3)C2O6)C2=CC=CC=C21	4576.6	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]1	4069.5	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]1	4178.9	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]1	4537.3	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	3960.3	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	4155.1	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12CC3=C(C4OC5=C(O)C=CC6=C5C41CCN(CC1CC1)C2C6)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	4462.3	Standard polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4144.0	Semi standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4336.0	Standard non polar	33892256
(1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4298.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-6109000000-8467cea56fd9bba07354	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 10V, Positive-QTOF	splash10-014i-0000900000-8b2e272400c48c7032af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 20V, Positive-QTOF	splash10-014i-0000900000-beb24de33f7380d04021	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 40V, Positive-QTOF	splash10-067j-5598800000-1a9666ba69b063c179df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 10V, Negative-QTOF	splash10-03di-0000900000-7cba8a17b4ed87570426	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 20V, Negative-QTOF	splash10-03di-0001900000-1103c69437a209c6aff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol 40V, Negative-QTOF	splash10-03di-0124900000-cac7597016560f351942	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4277

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (HMDB0247840)

MOL for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

3D MOL for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

3D SDF for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

3D-SDF for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

PDB for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

3D PDB for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

SMILES for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

INCHI for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

Structure for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

3D Structure for HMDB0247840 ((1S,2S,13R,21S)-22-(Cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra