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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:22 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037300

Secondary Accession Numbers

HMDB37300

Metabolite Identification

Common Name

Jubanine C

Description

Jubanine C, also known as jubanine-C, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Jubanine C has been detected, but not quantified in, fruits. This could make jubanine C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Jubanine C.

Structure

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

  Mrv0541 02241215402D          

 49 53  0  0  0  0            999 V2000
    0.9947    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    2.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5383    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4650    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3774    2.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9149   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3848   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 19  2  0  0  0  0
 12 23  1  0  0  0  0
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 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  2  0  0  0  0
 16 18  1  0  0  0  0
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 17 34  2  0  0  0  0
 18 26  1  0  0  0  0
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 22 23  2  0  0  0  0
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 27 32  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 35 36  1  0  0  0  0
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 36 37  1  0  0  0  0
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 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0037300
     RDKit          3D
Jubanine C
 96100  0  0  0  0  0  0  0  0999 V2000
    6.8176   -0.3435   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -1.4923   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -1.1262   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -2.4551   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.2137   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6320    0.4957    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9485   -1.0585    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2939    0.6521    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5955    0.0641   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.0555   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.9174   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -1.4425   -3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.2814   -4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6489   -0.2406   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.3517   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2788    0.9895   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0071    1.1566   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241215402D          

 49 53  0  0  0  0            999 V2000
    0.9947    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    2.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037300

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

> <INCHI_KEY>
JMILOTKBOBTKBB-FCQUAONHSA-N

> <FORMULA>
C39H47N5O5

> <MOLECULAR_WEIGHT>
665.821

> <EXACT_MASS>
665.357719639

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.58984138830793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.511198698999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.36030141707105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91490449623986

> <JCHEM_PKA_STRONGEST_BASIC>
8.08976154804803

> <JCHEM_POLAR_SURFACE_AREA>
120.08

> <JCHEM_REFRACTIVITY>
188.57150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037300
     RDKit          3D
Jubanine C
 96100  0  0  0  0  0  0  0  0999 V2000
    6.8176   -0.3435   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -1.4923   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -1.1262   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -2.4551   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.2137   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.7557   -1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.6032   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.4474   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.4957    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.3273    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.3573    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.0585    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.1067    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.9014    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.2801    1.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.6521    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.2308    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.0855    2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.2909    0.9575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    0.0641   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.0555   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.9174   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -1.4425   -3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.2814   -4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.6049   -5.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.0711   -4.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -0.2406   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.3517   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    0.8463   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415    0.2132   -0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788    0.9895   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1280    2.1367    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    2.2652    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    1.7148    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.7797    3.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.3961    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    2.9345    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.8661    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    2.4612    3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4744    3.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.7291    4.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2251    5.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.4846    6.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -0.7195    6.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.2354    5.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.4667    4.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.3000   -3.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.5486   -4.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    1.4699   -3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.3908   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -0.2829    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    0.6500   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -2.0876   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -2.2163   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.6475   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -3.1901   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -2.4451   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -2.8671   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.6788   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.9520    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    1.3230    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.3282    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.7658    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.4040    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -2.3451    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0247    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.0977    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.3011    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6369    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    0.9788   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.1590   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -2.0500   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.9827   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.6949   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -0.4820   -6.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.4599   -4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.1828   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -0.7919   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3439    0.7259   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    2.7688    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.1699    3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    1.2975    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    3.5194    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    3.4044   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    2.1678    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.3755    5.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.8666    7.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.2841    7.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.4285    5.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.8452    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -0.6818   -5.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -0.0084   -5.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.4948   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.8127   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.2699   -4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    1.1566   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 12  8  1  0
 40 16  1  0
 46 41  1  0
 27 22  1  0
 38 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 15 67  1  0
 16 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 35 82  1  0
 37 83  1  0
 38 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
 49 94  1  0
 49 95  1  0
 49 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.857   6.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.317   6.707   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.430   5.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.363   4.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.903   4.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.647   5.414   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.970   5.332   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.187   5.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.980   4.118   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.233   2.771   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.717   3.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.256   3.956   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.923   2.665   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.670   1.318   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.383   2.694   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.409   1.374   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.694   2.745   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.944   1.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.062   5.270   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.605   5.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.344   3.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.538   2.637   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.993   2.637   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.877  -0.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.337   0.027   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.735   0.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.274   0.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.078  -1.210   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.612  -1.210   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.344   0.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.541   1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.006   1.408   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.704   3.782   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.605   3.833   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.128  -1.328   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.552  -2.809   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.276  -3.669   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -2.067  -2.722   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.591  -1.282   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.158  -2.729   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.617  -1.400   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.607  -4.066   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.168  -5.396   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.147  -4.072   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.597  -6.733   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.708  -5.391   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.922  -2.740   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.912  -5.409   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.452  -5.414   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3   11                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   17                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11   19   23                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13   24                                                       
CONECT   15   13   16   33                                                  
CONECT   16   15   18                                                       
CONECT   17   10   18   34                                                  
CONECT   18   16   17   26                                                  
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   12   22                                                       
CONECT   24   14   25   39                                                  
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31                                                       
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   36   39                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   24   35   38                                                  
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42   47   48                                                  
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   44                                                            
CONECT   48   44   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0037300
HETATM    1  C1  UNL     1       6.818  -0.344  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.239  -1.492  -1.321  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.481  -1.126  -2.554  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.050  -2.455  -3.181  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.290  -0.214  -2.347  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.222  -0.756  -1.500  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.445  -1.603  -2.103  1.00  0.00           O  
HETATM    8  N1  UNL     1       2.973  -0.447  -0.152  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.632   0.496   0.694  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.794  -0.327   1.974  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.718  -1.357   1.937  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.949  -1.059   0.681  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.853  -0.107   0.814  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.798   0.901   0.081  1.00  0.00           O  
HETATM   15  N2  UNL     1      -0.183  -0.280   1.765  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.294   0.652   1.896  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.459  -0.231   1.854  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.445  -1.085   2.819  1.00  0.00           O  
HETATM   19  N3  UNL     1      -3.552  -0.291   0.957  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.596   0.064  -0.424  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.829  -1.056  -1.115  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.721  -0.917  -2.567  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.647  -1.442  -3.455  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.477  -1.281  -4.816  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.403  -0.605  -5.346  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.464  -0.071  -4.478  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.649  -0.241  -3.135  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.902   0.352  -1.062  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.542   0.846  -2.240  1.00  0.00           O  
HETATM   30  N4  UNL     1      -6.242   0.213  -0.701  1.00  0.00           N  
HETATM   31  C23 UNL     1      -7.279   0.989  -0.133  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.128   2.137   0.580  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.854   2.265   1.359  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.678   1.715   2.625  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.433   1.780   3.303  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.354   2.396   2.718  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.509   2.934   1.509  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.765   2.866   0.829  1.00  0.00           C  
HETATM   39  O5  UNL     1      -2.064   2.461   3.373  1.00  0.00           O  
HETATM   40  C31 UNL     1      -1.061   1.474   3.137  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.605   0.729   4.296  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.473   0.225   5.237  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.071  -0.485   6.355  1.00  0.00           C  
HETATM   44  C35 UNL     1       0.255  -0.719   6.574  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.165  -0.235   5.661  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.751   0.467   4.557  1.00  0.00           C  
HETATM   47  N5  UNL     1       3.888   0.300  -3.608  1.00  0.00           N  
HETATM   48  C38 UNL     1       3.426  -0.549  -4.625  1.00  0.00           C  
HETATM   49  C39 UNL     1       3.046   1.470  -3.490  1.00  0.00           C  
HETATM   50  H1  UNL     1       7.934  -0.391  -0.672  1.00  0.00           H  
HETATM   51  H2  UNL     1       6.583  -0.283   0.488  1.00  0.00           H  
HETATM   52  H3  UNL     1       6.557   0.650  -1.033  1.00  0.00           H  
HETATM   53  H4  UNL     1       5.596  -2.088  -0.604  1.00  0.00           H  
HETATM   54  H5  UNL     1       7.037  -2.216  -1.613  1.00  0.00           H  
HETATM   55  H6  UNL     1       6.176  -0.647  -3.265  1.00  0.00           H  
HETATM   56  H7  UNL     1       5.874  -3.190  -2.886  1.00  0.00           H  
HETATM   57  H8  UNL     1       5.126  -2.445  -4.282  1.00  0.00           H  
HETATM   58  H9  UNL     1       4.145  -2.867  -2.751  1.00  0.00           H  
HETATM   59  H10 UNL     1       4.714   0.679  -1.775  1.00  0.00           H  
HETATM   60  H11 UNL     1       4.541   0.952   0.333  1.00  0.00           H  
HETATM   61  H12 UNL     1       2.896   1.323   0.987  1.00  0.00           H  
HETATM   62  H13 UNL     1       3.757   0.328   2.870  1.00  0.00           H  
HETATM   63  H14 UNL     1       4.809  -0.766   1.963  1.00  0.00           H  
HETATM   64  H15 UNL     1       2.095  -1.404   2.838  1.00  0.00           H  
HETATM   65  H16 UNL     1       3.218  -2.345   1.767  1.00  0.00           H  
HETATM   66  H17 UNL     1       1.598  -2.025   0.200  1.00  0.00           H  
HETATM   67  H18 UNL     1      -0.177  -1.098   2.410  1.00  0.00           H  
HETATM   68  H19 UNL     1      -1.192   1.301   0.997  1.00  0.00           H  
HETATM   69  H20 UNL     1      -4.465  -0.637   1.323  1.00  0.00           H  
HETATM   70  H21 UNL     1      -2.973   0.979  -0.512  1.00  0.00           H  
HETATM   71  H22 UNL     1      -1.809  -1.159  -0.689  1.00  0.00           H  
HETATM   72  H23 UNL     1      -3.302  -2.050  -0.924  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.507  -1.983  -3.068  1.00  0.00           H  
HETATM   74  H25 UNL     1      -4.205  -1.695  -5.501  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.274  -0.482  -6.427  1.00  0.00           H  
HETATM   76  H27 UNL     1      -0.622   0.460  -4.912  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.905   0.183  -2.441  1.00  0.00           H  
HETATM   78  H29 UNL     1      -6.632  -0.792  -0.926  1.00  0.00           H  
HETATM   79  H30 UNL     1      -8.344   0.726  -0.200  1.00  0.00           H  
HETATM   80  H31 UNL     1      -8.031   2.769   0.445  1.00  0.00           H  
HETATM   81  H32 UNL     1      -6.365   1.170   3.318  1.00  0.00           H  
HETATM   82  H33 UNL     1      -4.511   1.298   4.298  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.726   3.519   0.873  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.605   3.404  -0.204  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.207   2.168   2.845  1.00  0.00           H  
HETATM   86  H37 UNL     1      -2.515   0.375   5.126  1.00  0.00           H  
HETATM   87  H38 UNL     1      -1.807  -0.867   7.078  1.00  0.00           H  
HETATM   88  H39 UNL     1       0.581  -1.284   7.463  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.208  -0.428   5.847  1.00  0.00           H  
HETATM   90  H41 UNL     1       1.468   0.845   3.843  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.146  -0.682  -5.475  1.00  0.00           H  
HETATM   92  H43 UNL     1       2.559  -0.008  -5.146  1.00  0.00           H  
HETATM   93  H44 UNL     1       2.975  -1.495  -4.310  1.00  0.00           H  
HETATM   94  H45 UNL     1       3.095   1.813  -2.437  1.00  0.00           H  
HETATM   95  H46 UNL     1       3.366   2.270  -4.207  1.00  0.00           H  
HETATM   96  H47 UNL     1       2.007   1.157  -3.706  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4    5   55
CONECT    4   56   57   58
CONECT    5    6   47   59
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66
CONECT   13   14   14   15
CONECT   15   16   67
CONECT   16   17   40   68
CONECT   17   18   18   19
CONECT   19   20   69
CONECT   20   21   28   70
CONECT   21   22   71   72
CONECT   22   23   23   27
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   75
CONECT   26   27   27   76
CONECT   27   77
CONECT   28   29   29   30
CONECT   30   31   78
CONECT   31   32   32   79
CONECT   32   33   80
CONECT   33   34   34   38
CONECT   34   35   81
CONECT   35   36   36   82
CONECT   36   37   39
CONECT   37   38   38   83
CONECT   38   84
CONECT   39   40
CONECT   40   41   85
CONECT   41   42   42   46
CONECT   42   43   86
CONECT   43   44   44   87
CONECT   44   45   88
CONECT   45   46   46   89
CONECT   46   90
CONECT   47   48   49
CONECT   48   91   92   93
CONECT   49   94   95   96
END

HMDB0037300
     RDKit          3D
Jubanine C
 96100  0  0  0  0  0  0  0  0999 V2000
    6.8176   -0.3435   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -1.4923   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -1.1262   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -2.4551   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.2137   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.7557   -1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.6032   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.4474   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.4957    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.3273    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.3573    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.0585    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.1067    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.9014    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.2801    1.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.6521    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.2308    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.0855    2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.2909    0.9575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    0.0641   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.0555   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.9174   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -1.4425   -3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.2814   -4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.6049   -5.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.0711   -4.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -0.2406   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.3517   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    0.8463   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415    0.2132   -0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788    0.9895   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1280    2.1367    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    2.2652    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    1.7148    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.7797    3.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.3961    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    2.9345    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.8661    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    2.4612    3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4744    3.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.7291    4.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2251    5.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.4846    6.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -0.7195    6.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.2354    5.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.4667    4.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.3000   -3.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.5486   -4.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    1.4699   -3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.3908   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -0.2829    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    0.6500   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -2.0876   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -2.2163   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.6475   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -3.1901   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -2.4451   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -2.8671   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.6788   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.9520    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    1.3230    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.3282    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.7658    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.4040    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -2.3451    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0247    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.0977    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.3011    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6369    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    0.9788   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.1590   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -2.0500   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.9827   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.6949   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -0.4820   -6.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.4599   -4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.1828   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -0.7919   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3439    0.7259   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    2.7688    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.1699    3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    1.2975    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    3.5194    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    3.4044   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    2.1678    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.3755    5.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.8666    7.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.2841    7.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.4285    5.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.8452    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -0.6818   -5.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -0.0084   -5.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.4948   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.8127   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.2699   -4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    1.1566   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 48 93  1  0
 49 94  1  0
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 49 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidate	HMDB
Jubanine-C	HMDB
Jubanine C	MeSH

Chemical Formula

C₃₉H₄₇N₅O₅

Average Molecular Weight

665.821

Monoisotopic Molecular Weight

665.357719639

IUPAC Name

N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

Traditional Name

N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

159226-00-3

SMILES

CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

InChI Key

JMILOTKBOBTKBB-FCQUAONHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Amine
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037300)
Cell membrane (HMDB: HMDB0037300)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037300)

Source

Exogenous

Exogenous (HMDB: HMDB0037300)

Food

Food (HMDB: HMDB0037300)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037300)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037300)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00046 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0049 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.51	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.57 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.332	30932474
DeepCCS	[M-H]-	254.507	30932474
DeepCCS	[M-2H]-	287.749	30932474
DeepCCS	[M+Na]+	261.937	30932474
AllCCS	[M+H]+	258.2	32859911
AllCCS	[M+H-H2O]+	257.5	32859911
AllCCS	[M+NH4]+	258.8	32859911
AllCCS	[M+Na]+	258.9	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	233.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jubanine C	CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1	6617.1	Standard polar	33892256
Jubanine C	CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1	4563.3	Standard non polar	33892256
Jubanine C	CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1	5449.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jubanine C,1TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	5196.6	Semi standard non polar	33892256
Jubanine C,1TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4559.0	Standard non polar	33892256
Jubanine C,1TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	5073.2	Semi standard non polar	33892256
Jubanine C,1TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4597.0	Standard non polar	33892256
Jubanine C,1TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	5105.1	Semi standard non polar	33892256
Jubanine C,1TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4572.9	Standard non polar	33892256
Jubanine C,2TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4993.4	Semi standard non polar	33892256
Jubanine C,2TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4608.4	Standard non polar	33892256
Jubanine C,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4926.3	Semi standard non polar	33892256
Jubanine C,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4613.9	Standard non polar	33892256
Jubanine C,2TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4863.7	Semi standard non polar	33892256
Jubanine C,2TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4601.2	Standard non polar	33892256
Jubanine C,3TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4825.1	Semi standard non polar	33892256
Jubanine C,3TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C)N(C)C	4606.7	Standard non polar	33892256
Jubanine C,1TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	5391.4	Semi standard non polar	33892256
Jubanine C,1TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	4723.1	Standard non polar	33892256
Jubanine C,1TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	5350.2	Semi standard non polar	33892256
Jubanine C,1TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4730.4	Standard non polar	33892256
Jubanine C,1TBDMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	5373.1	Semi standard non polar	33892256
Jubanine C,1TBDMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4736.7	Standard non polar	33892256
Jubanine C,2TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	5438.6	Semi standard non polar	33892256
Jubanine C,2TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	4937.2	Standard non polar	33892256
Jubanine C,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	5384.1	Semi standard non polar	33892256
Jubanine C,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N(C1C(=O)NC(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C)C	4903.3	Standard non polar	33892256
Jubanine C,2TBDMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	5392.0	Semi standard non polar	33892256
Jubanine C,2TBDMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C1=CC=CC=C1)N(C)C	4883.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Jubanine C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r00-9620030000-26b1cca4888703995883	2017-09-01	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 - Jubanine C 10V, Positive-QTOF	splash10-00or-0210829000-bd3dd28c089b83b496a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 20V, Positive-QTOF	splash10-03fr-5900600000-825163d37baabd3205c7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 40V, Positive-QTOF	splash10-02ml-9200100000-bb05a98195a862c71776	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 10V, Negative-QTOF	splash10-03di-0010129000-e598938481de80784655	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 20V, Negative-QTOF	splash10-03mi-1341697000-083ab9b7f0b5e04ab193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 40V, Negative-QTOF	splash10-03mj-9702400000-58081803a63ed0b9f803	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 10V, Positive-QTOF	splash10-014i-0000029000-af7290061c41c5d324a5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 20V, Positive-QTOF	splash10-014i-9200038000-e7cc53dc1077e3118354	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 40V, Positive-QTOF	splash10-0006-9100000000-16994bff47579c687bab	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 10V, Negative-QTOF	splash10-03di-0000039000-4d31cfb331ac5f78b60f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 20V, Negative-QTOF	splash10-0ir0-3100698000-bddda65f833471d9177e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jubanine C 40V, Negative-QTOF	splash10-002f-9605300000-7412c092b5d1b6d7e11e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016319

KNApSAcK ID

C00027401

Chemspider ID

35014397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Jubanine C (HMDB0037300)

MOL for HMDB0037300 (Jubanine C)

3D MOL for HMDB0037300 (Jubanine C)

3D SDF for HMDB0037300 (Jubanine C)

3D-SDF for HMDB0037300 (Jubanine C)

PDB for HMDB0037300 (Jubanine C)

3D PDB for HMDB0037300 (Jubanine C)

SMILES for HMDB0037300 (Jubanine C)

INCHI for HMDB0037300 (Jubanine C)

Structure for HMDB0037300 (Jubanine C)

3D Structure for HMDB0037300 (Jubanine C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra