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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:49 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030271

Secondary Accession Numbers

HMDB30271

Metabolite Identification

Common Name

Dehydrocarpaine I

Description

Dehydrocarpaine I belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Dehydrocarpaine I has been detected, but not quantified in, fruits and papayas (Carica papaya). This could make dehydrocarpaine I a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dehydrocarpaine I.

Structure

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


  Mrv0541 05061305072D          

 34 36  0  0  0  0            999 V2000
    1.6337   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3491    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6521   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9856   -2.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4247    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9062    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 12 34  1  0  0  0  0
 11 34  1  0  0  0  0
M  END

HMDB0030271
     RDKit          3D
Dehydrocarpaine I
 82 84  0  0  0  0  0  0  0  0999 V2000
   -4.8234   -1.6940   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -1.2531   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4743    1.9233    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 05061305072D          

 34 36  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 12 34  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030271

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21,23-26,29H,3-20H2,1-2H3

> <INCHI_KEY>
KGQYREIAHMZYSA-UHFFFAOYSA-N

> <FORMULA>
C28H48N2O4

> <MOLECULAR_WEIGHT>
476.6917

> <EXACT_MASS>
476.361408034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.76514803166327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacont-12-ene-3,16-dione

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.043759711999998

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.59773958287359

> <JCHEM_POLAR_SURFACE_AREA>
76.99

> <JCHEM_REFRACTIVITY>
134.1968

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacont-12-ene-3,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030271
     RDKit          3D
Dehydrocarpaine I
 82 84  0  0  0  0  0  0  0  0999 V2000
   -4.8234   -1.6940   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -1.2531   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -0.0198   -1.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.4073    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    1.9233    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    2.5633    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    3.7077    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    3.6862    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    5.0317    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    5.1316   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    3.8501    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    4.0284    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.8962    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    3.2702    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    1.9333    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.0331    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.4051    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.7232   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.8245   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -3.0882    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -3.6562    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -4.2479   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.8349    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -4.5368   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -4.3547    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -2.9909    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -2.7862    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.0375    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.2077   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -1.7698    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.3071    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.3189   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    1.6301   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    2.6023   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.8814   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406   -1.7211   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -2.6191   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.1271    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    2.2057    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.3113   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    2.9891    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.8310    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    3.5535   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    4.6822    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    3.0377    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    3.2952   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    5.2655    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    5.8712    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    5.9545    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    5.4509   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    3.0039    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    3.5980   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    1.6212    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.3836    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.1705    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431   -0.8830    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.8815    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.1992   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -1.4007   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -1.9756   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -2.8974    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -3.8282   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.8312    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -4.4771    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -5.0226   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -3.4903   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -5.9425    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -4.5263    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -5.3827   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.6170   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -4.6404   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -5.0926    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -3.2304   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1613   -2.3464    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.9284    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    0.0722    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -0.2106   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.1197   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.7438   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    3.6148   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.1904   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    2.6568   -2.3797 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 29  2  1  0
 31  4  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.050  -6.794   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.422  -6.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.504  -4.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.212  -3.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.294  -2.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.666  -1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.747   0.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.457   0.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.538   2.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.247   3.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.874   2.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.231   2.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.244   1.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.584   0.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.911   1.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.252   0.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.265  -1.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.938  -1.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.951  -3.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.624  -4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.624  -5.662   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.264  -6.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.905  -5.814   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.386  -6.653   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.758  -5.955   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.840  -4.417   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.264  -3.397   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.905  -4.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.302  -3.397   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.084   0.197   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.793   1.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.580   0.338   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.558   3.548   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.616   3.526   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   31   34                                                  
CONECT   12   13   33   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   11   30   32                                                  
CONECT   32   31                                                            
CONECT   33   12                                                            
CONECT   34   12   11                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0030271
HETATM    1  C1  UNL     1      -4.823  -1.694  -2.655  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.353  -1.253  -1.317  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.049  -0.020  -1.057  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.285   0.407   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.474   1.923   0.354  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.312   2.563   1.056  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.714   3.708   0.243  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.212   3.686   0.334  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.605   5.032   0.583  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.751   5.132  -0.045  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.545   3.850   0.055  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.687   4.028   0.995  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.539   4.896   1.899  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.865   3.270   0.879  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.807   1.933   0.493  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.282   1.033   1.592  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.326  -0.405   1.221  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.548  -0.723  -0.194  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.554  -1.825  -0.598  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.777  -3.088   0.162  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.481  -3.656   0.691  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.624  -4.248  -0.405  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.391  -4.835   0.255  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.857  -4.537  -0.518  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.071  -4.355   0.362  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.135  -2.991   0.943  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.482  -2.786   1.996  1.00  0.00           O  
HETATM   28  O4  UNL     1      -2.886  -2.038   0.320  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.194  -2.208  -0.166  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.226  -1.770   0.882  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.562  -0.307   0.743  1.00  0.00           C  
HETATM   32  N2  UNL     1       4.410   0.319  -1.140  1.00  0.00           N  
HETATM   33  C27 UNL     1       4.726   1.630  -0.698  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.528   2.602  -1.816  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.539  -0.881  -3.382  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.941  -1.721  -2.691  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.362  -2.619  -3.001  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.471   0.127   0.984  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.402   2.206   0.862  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.524   2.311  -0.696  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.586   2.989   2.042  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.496   1.831   1.222  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.062   3.554  -0.803  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.133   4.682   0.561  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.940   3.038   1.208  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.815   3.295  -0.617  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.504   5.266   1.681  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.232   5.871   0.177  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.322   5.955   0.444  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.603   5.451  -1.106  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.944   3.004   0.414  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.888   3.598  -0.970  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.757   1.621   0.235  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.312   1.384   1.887  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.674   1.171   2.533  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.143  -0.883   1.839  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.384  -0.882   1.624  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.560  -1.199  -0.354  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.543  -1.401  -0.344  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.655  -1.976  -1.687  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.429  -2.897   1.037  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.322  -3.828  -0.470  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.911  -2.831   1.156  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.725  -4.477   1.390  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.214  -5.023  -0.935  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.332  -3.490  -1.169  1.00  0.00           H  
HETATM   67  H33 UNL     1       0.555  -5.943   0.288  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.312  -4.526   1.332  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.069  -5.383  -1.205  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.695  -3.617  -1.123  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.002  -4.640  -0.164  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.973  -5.093   1.206  1.00  0.00           H  
HETATM   73  H39 UNL     1      -4.451  -3.230  -0.439  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.161  -2.346   0.783  1.00  0.00           H  
HETATM   75  H41 UNL     1      -4.836  -1.928   1.912  1.00  0.00           H  
HETATM   76  H42 UNL     1      -5.956   0.072   1.697  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.327  -0.211  -0.068  1.00  0.00           H  
HETATM   78  H44 UNL     1       5.007   0.120  -2.000  1.00  0.00           H  
HETATM   79  H45 UNL     1       5.759   1.744  -0.307  1.00  0.00           H  
HETATM   80  H46 UNL     1       4.237   3.615  -1.460  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.790   2.190  -2.535  1.00  0.00           H  
HETATM   82  H48 UNL     1       5.499   2.657  -2.380  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   29
CONECT    3    4
CONECT    4    5   31   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   33   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   32   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   76   77
CONECT   32   33   78
CONECT   33   34   79
CONECT   34   80   81   82
END

HMDB0030271
     RDKit          3D
Dehydrocarpaine I
 82 84  0  0  0  0  0  0  0  0999 V2000
   -4.8234   -1.6940   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -1.2531   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -0.0198   -1.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.4073    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    1.9233    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    2.5633    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    3.7077    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    3.6862    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    5.0317    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    5.1316   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    3.8501    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    4.0284    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.8962    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    3.2702    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    1.9333    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.0331    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.4051    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.7232   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.8245   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -3.0882    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -3.6562    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -4.2479   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.8349    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -4.5368   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -4.3547    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -2.9909    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -2.7862    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.0375    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.2077   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -1.7698    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.3071    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.3189   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    1.6301   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    2.6023   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.8814   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406   -1.7211   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -2.6191   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.1271    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    2.2057    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.3113   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    2.9891    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.8310    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    3.5535   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    4.6822    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    3.0377    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    3.2952   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    5.2655    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    5.8712    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    5.9545    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    5.4509   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    3.0039    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    3.5980   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    1.6212    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.3836    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.1705    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431   -0.8830    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.8815    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.1992   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -1.4007   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -1.9756   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -2.8974    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -3.8282   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.8312    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -4.4771    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -5.0226   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -3.4903   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -5.9425    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -4.5263    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -5.3827   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.6170   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -4.6404   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -5.0926    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -3.2304   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1613   -2.3464    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.9284    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    0.0722    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -0.2106   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.1197   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.7438   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    3.6148   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.1904   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    2.6568   -2.3797 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 29  2  1  0
 31  4  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12,13-Didehydrocarpaine, 9ci	HMDB

Chemical Formula

C₂₈H₄₈N₂O₄

Average Molecular Weight

476.6917

Monoisotopic Molecular Weight

476.361408034

IUPAC Name

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacont-12-ene-3,16-dione

Traditional Name

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacont-12-ene-3,16-dione

CAS Registry Number

72362-02-8

SMILES

CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1

InChI Identifier

InChI=1S/C28H48N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21,23-26,29H,3-20H2,1-2H3

InChI Key

KGQYREIAHMZYSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tetrahydropyridine
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Ketimine
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Secondary amine
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Imine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030271)
Cell membrane (HMDB: HMDB0030271)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030271)

Source

Endogenous

Endogenous (HMDB: HMDB0030271)

Plant

Plant (HMDB: HMDB0030271)

Exogenous

Food

Food (HMDB: HMDB0030271)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030271)

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
Water Solubility	0.00035 g/L	ALOGPS
logP	5.43	ALOGPS
logP	6.04	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	56.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	211.842	31661259
DarkChem	[M-H]-	207.448	31661259
DeepCCS	[M+H]+	219.115	30932474
DeepCCS	[M-H]-	216.565	30932474
DeepCCS	[M-2H]-	250.86	30932474
DeepCCS	[M+Na]+	226.213	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	230.0	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	220.1	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	223.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrocarpaine I	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1	4042.0	Standard polar	33892256
Dehydrocarpaine I	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1	3524.6	Standard non polar	33892256
Dehydrocarpaine I	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1	3700.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrocarpaine I,1TMS,isomer #1	CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C)C3C	3878.9	Semi standard non polar	33892256
Dehydrocarpaine I,1TMS,isomer #1	CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C)C3C	3529.2	Standard non polar	33892256
Dehydrocarpaine I,1TBDMS,isomer #1	CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C(C)(C)C)C3C	4086.0	Semi standard non polar	33892256
Dehydrocarpaine I,1TBDMS,isomer #1	CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C(C)(C)C)C3C	3748.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrocarpaine I GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-1000900000-81f5aa8bb79a58eb036b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrocarpaine I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dehydrocarpaine I 10V, Positive-QTOF	splash10-004i-0000900000-c9d5639a6027c226731f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 20V, Positive-QTOF	splash10-004i-0000900000-eb10bb496f74066066bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 40V, Positive-QTOF	splash10-0a6u-0000900000-80533bfaed58a183f7df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 10V, Negative-QTOF	splash10-004i-0000900000-abe7c036cd7e77f670d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 20V, Negative-QTOF	splash10-004i-0000900000-c9bf24919480123ba416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 40V, Negative-QTOF	splash10-0a4l-0000900000-898d2cae5e3fc1e08afb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 10V, Negative-QTOF	splash10-004i-0000900000-08e08a75469a26d54414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 20V, Negative-QTOF	splash10-004i-0000900000-08e08a75469a26d54414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 40V, Negative-QTOF	splash10-0a4i-0000900000-f862e7a5d39a9a2f606b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 10V, Positive-QTOF	splash10-004i-0000900000-05050120a4e0808d5334	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 20V, Positive-QTOF	splash10-004i-0000900000-05050120a4e0808d5334	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrocarpaine I 40V, Positive-QTOF	splash10-056r-0000900000-d17fa007f915f05a897d	2021-09-22	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

FDB002102

KNApSAcK ID

Not Available

Chemspider ID

35013170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750991

PDB ID

Not Available

ChEBI ID

172704

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818571

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 Dehydrocarpaine I (HMDB0030271)

MOL for HMDB0030271 (Dehydrocarpaine I)

3D MOL for HMDB0030271 (Dehydrocarpaine I)

3D SDF for HMDB0030271 (Dehydrocarpaine I)

3D-SDF for HMDB0030271 (Dehydrocarpaine I)

PDB for HMDB0030271 (Dehydrocarpaine I)

3D PDB for HMDB0030271 (Dehydrocarpaine I)

SMILES for HMDB0030271 (Dehydrocarpaine I)

INCHI for HMDB0030271 (Dehydrocarpaine I)

Structure for HMDB0030271 (Dehydrocarpaine I)

3D Structure for HMDB0030271 (Dehydrocarpaine I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra