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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:59 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034025

Secondary Accession Numbers

HMDB34025

Metabolite Identification

Common Name

Cristacarpin

Description

Cristacarpin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Cristacarpin has been detected, but not quantified in, pulses and winged beans (Psophocarpus tetragonolobus). This could make cristacarpin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cristacarpin.

Structure

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


  Mrv0541 05061307302D          

 26 29  0  0  0  0            999 V2000
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034025
     RDKit          3D
Cristacarpin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.0641    3.8042   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.5761   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.3669   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    3.3870   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    3.1152    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.8443   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.7967   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.0871   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    0.0137   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.4566    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.6977    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -2.1317    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -2.6919   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.3755   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.0738   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -0.8956   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -2.0094   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.9481   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.7782    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -3.7108    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.6940    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.7577    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.3314    1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.9088    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.2868    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    2.1958   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.6329   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    4.5575   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    4.1953    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    4.3773    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.9415    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.4214   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.8242   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.2583    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.7607    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -3.2289    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.7024    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.7141    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.7221   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -2.3413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.3501   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.1321   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -3.8144   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -3.6096    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -1.5447    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.1362    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.8259    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.0574   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 25 15  1  0
 25  6  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061307302D          

 26 29  0  0  0  0            999 V2000
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034025

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3

> <INCHI_KEY>
ZHPYEBFYLDGZKF-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25467385204456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.5826100136666668

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.059434000028153

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413438004313988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099404490282066

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
98.39179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034025
     RDKit          3D
Cristacarpin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.0641    3.8042   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.5761   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.3669   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    3.3870   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    3.1152    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.8443   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.7967   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.0871   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    0.0137   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.4566    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.6977    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -2.1317    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -2.6919   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.3755   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.0738   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -0.8956   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -2.0094   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.9481   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.7782    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -3.7108    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.6940    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.7577    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.3314    1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.9088    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.2868    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    2.1958   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.6329   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    4.5575   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    4.1953    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    4.3773    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.9415    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.4214   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.8242   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.2583    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.7607    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -3.2289    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.7024    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.7141    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.7221   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -2.3413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.3501   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.1321   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -3.8144   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -3.6096    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -1.5447    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.1362    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.8259    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.0574   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 25 15  1  0
 25  6  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  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       1.987  -9.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.677  -9.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.531  -6.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.765  -7.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.134  -6.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.692  -9.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.160  -1.380   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   24                                                            
CONECT    4    6   12                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10   13   18                                                       
CONECT   11   21   25                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5   10   22                                                  
CONECT   14    6   17   19                                                  
CONECT   15    7   18   20                                                  
CONECT   16    8   19   21                                                  
CONECT   17    9   14   24                                                  
CONECT   18   10   15   25                                                  
CONECT   19   14   16   26                                                  
CONECT   20   15   21   26                                                  
CONECT   21   11   16   20   23                                             
CONECT   22   13                                                            
CONECT   23   21                                                            
CONECT   24    3   17                                                       
CONECT   25   11   18                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0034025
HETATM    1  C1  UNL     1      -4.064   3.804  -0.486  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.404   2.576  -0.633  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.065   2.367  -0.441  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.243   3.387  -0.077  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.110   3.115   0.104  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.585   1.844  -0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.230   0.797  -0.453  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.563   1.087  -0.627  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.497   0.014  -1.022  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.330  -0.457   0.109  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.319  -1.698   0.527  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.164  -2.132   1.660  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.449  -2.692  -0.139  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.550  -0.376  -0.567  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.865   0.074  -0.839  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.918  -0.896  -0.498  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.139  -2.009  -1.306  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.112  -2.948  -1.039  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.901  -2.778   0.078  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.899  -3.711   0.382  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.720  -1.694   0.906  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.722  -0.758   0.606  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.550   0.331   1.450  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.258   0.909   1.482  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.948   1.287   0.036  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.919   2.196  -0.363  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.135   3.633  -0.786  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.638   4.557  -1.169  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.047   4.195   0.558  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.633   4.377   0.066  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.770   3.942   0.398  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.146   0.421  -1.833  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.901  -0.824  -1.433  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.969   0.258   0.603  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.697  -1.761   2.597  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.271  -3.229   1.718  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.172  -1.702   1.584  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.585  -3.714   0.305  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.612  -2.722  -1.246  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.390  -2.341  -0.009  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.928   0.350  -1.915  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.513  -2.132  -2.180  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.264  -3.814  -1.691  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.488  -3.610   1.189  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.340  -1.545   1.797  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.555   0.136   1.856  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.229   1.826   2.107  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.239   2.057  -1.281  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10   32   33
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   12   35   36   37
CONECT   13   38   39   40
CONECT   14   15
CONECT   15   16   25   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   20   44
CONECT   21   22   22   45
CONECT   22   23
CONECT   23   24
CONECT   24   25   46   47
CONECT   25   26
CONECT   26   48
END

HMDB0034025
     RDKit          3D
Cristacarpin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.0641    3.8042   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.5761   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.3669   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    3.3870   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    3.1152    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.8443   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.7967   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.0871   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    0.0137   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.4566    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.6977    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -2.1317    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -2.6919   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.3755   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.0738   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -0.8956   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -2.0094   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.9481   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.7782    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -3.7108    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.6940    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.7577    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.3314    1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.9088    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.2868    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    2.1958   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.6329   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    4.5575   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    4.1953    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    4.3773    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.9415    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.4214   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.8242   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.2583    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.7607    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -3.2289    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.7024    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.7141    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.7221   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -2.3413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.3501   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.1321   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -3.8144   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -3.6096    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -1.5447    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.1362    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.8259    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.0574   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 25 15  1  0
 25  6  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,6a-Dihydroxy-9-methoxy-10-prenylpterocarpan	HMDB
Erythrabyssin I	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

Traditional Name

14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol

CAS Registry Number

74515-47-2

SMILES

COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2

InChI Identifier

InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3

InChI Key

ZHPYEBFYLDGZKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034025)
Cell membrane (HMDB: HMDB0034025)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034025)

Source

Exogenous

Exogenous (HMDB: HMDB0034025)

Food

Food (HMDB: HMDB0034025)

Pulse

Bean

Winged bean (FooDB: FOOD00507)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034025)
Fabaceae (HMDB: HMDB0034025)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034025)

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	0.044 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.39 m³·mol⁻¹	ChemAxon
Polarizability	38.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.206	31661259
DarkChem	[M-H]-	183.337	31661259
DeepCCS	[M+H]+	188.549	30932474
DeepCCS	[M-H]-	186.191	30932474
DeepCCS	[M-2H]-	220.122	30932474
DeepCCS	[M+Na]+	195.638	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.33 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2489.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	298.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	624.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	642.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1304.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	570.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1343.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	254.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	256.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cristacarpin	COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2	4068.8	Standard polar	33892256
Cristacarpin	COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2	2892.2	Standard non polar	33892256
Cristacarpin	COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2	3112.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cristacarpin,1TMS,isomer #1	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O)C=C3OCC21O[Si](C)(C)C	2928.3	Semi standard non polar	33892256
Cristacarpin,1TMS,isomer #2	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21O	2995.6	Semi standard non polar	33892256
Cristacarpin,2TMS,isomer #1	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21O[Si](C)(C)C	2959.8	Semi standard non polar	33892256
Cristacarpin,1TBDMS,isomer #1	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O)C=C3OCC21O[Si](C)(C)C(C)(C)C	3165.8	Semi standard non polar	33892256
Cristacarpin,1TBDMS,isomer #2	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21O	3213.8	Semi standard non polar	33892256
Cristacarpin,2TBDMS,isomer #1	COC1=CC=C2C(=C1CC=C(C)C)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21O[Si](C)(C)C(C)(C)C	3400.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cristacarpin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2719000000-8204135af40c2a67f363	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cristacarpin GC-MS (2 TMS) - 70eV, Positive	splash10-003r-2110900000-217ac92673d79ce2face	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cristacarpin 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 - Cristacarpin 10V, Positive-QTOF	splash10-0a4l-0809000000-1f20865deee1b7e9153d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 20V, Positive-QTOF	splash10-0avj-4349000000-9c34c1a8cc9673260ecb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 40V, Positive-QTOF	splash10-084i-4900000000-ef53acc4d8643ed883d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 10V, Negative-QTOF	splash10-0udi-0009000000-dbe043a3172b38e4db9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 20V, Negative-QTOF	splash10-0udi-0019000000-59cde98f51d505202b87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 40V, Negative-QTOF	splash10-0a4i-3933000000-01ad04fb7f953c6bdbef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 10V, Positive-QTOF	splash10-0a4j-0079000000-0f9b3b267b029f996338	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 20V, Positive-QTOF	splash10-0002-0092000000-5a8c7ec5d650142992fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 40V, Positive-QTOF	splash10-0wnd-6967000000-8b791612f4ed906e8453	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 20V, Negative-QTOF	splash10-0udi-0009000000-51190ce90ba56e3e567e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cristacarpin 40V, Negative-QTOF	splash10-0udi-0259000000-7f5cb8a933ef580e7754	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3559400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839911

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 Cristacarpin (HMDB0034025)

MOL for HMDB0034025 (Cristacarpin)

3D MOL for HMDB0034025 (Cristacarpin)

3D SDF for HMDB0034025 (Cristacarpin)

3D-SDF for HMDB0034025 (Cristacarpin)

PDB for HMDB0034025 (Cristacarpin)

3D PDB for HMDB0034025 (Cristacarpin)

SMILES for HMDB0034025 (Cristacarpin)

INCHI for HMDB0034025 (Cristacarpin)

Structure for HMDB0034025 (Cristacarpin)

3D Structure for HMDB0034025 (Cristacarpin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra