IngredientID 9206

Gingerglycolipid c

C33H60O14

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9206
Core Entity Id: 13399
Source Entity Count: 1
Preferred Name: Gingerglycolipid c
Name En
Pubchem Id: 10259020
Smiles Canonical: CCCCCCCCC=CCCCCCCCC(=O)OC1(C(C(OC(C1(O)O)OCCC)COC2C(C(C(C(O2)CO)O)O)O)O)O
Molecular Formula: C33H60O14
Molecular Weight: 680.8290
Inchikey: VROZOADUAPWACT-NYURTQROSA-N
Inchi: InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3/b10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
Isomeric Smiles: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
Cas Id: 35949-86-1
Ob Score: 10.0240
Mol Logp: 0.5687
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 23
Drug Likeness: 0.0330
Polar Surface Area: 225.0000
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

9-Octadecenoic Acid (Z)-, 3-((6-O-Alpha-D-Galactopyranosyl-Beta-D-Galactopyranosyl)Oxy)-2-Hydroxypropyl Ester, (S)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gingerglycolipid C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

9-Octadecenoic Acid (Z)-, 3-((6-O-Alpha-D-Galactopyranosyl-Beta-D-Galactopyranosyl)Oxy)-2-Hydroxypropyl Ester, (S)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

9-Octadecenoic acid (Z)-, 3-((6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy)-2-hydroxypropyl ester, (S)-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9-octadecenoic acid (z)-,3-((6-o-alpha-d-galactopyranosyl-beta-d-galactopyranosyl)oxy)-2-hydroxypropyl ester,(s)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

9-octadecenoic acid (z)-,3-((6-o-alpha-d-galactopyranosyl-beta-d-galactopyranosyl)oxy)-2-hydroxypropyl ester,(s)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gingerglycolipid C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gingerglycolipid C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gingerglycolipid C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gingerglycolipid c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gingerglycolipid c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gingerglycolipid c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gingerglycolipid c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

gingerglycolipid C_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

锡兰肉桂

Role

TCM_name

Source

TCMBank

Preferred

Name

XI LAN ROU GUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ceylon Cinnamon

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(Z)-octadec-9-enoic acid [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-4-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

(Z)-octadec-9-enoic acid [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

1-(9Z-octadecenoy)l-3-O-(6'-O-alpha-D-galactosyl-beta-D-galactosyl)-sn-glycerol

Role

alias

Source

itcmdb_public

Preferred

Name

1-(9Z-octadecenoy)l-3-O-(6'-O-alpha-D-galactosyl-beta-D-galactosyl)-sn-glycerol

Role

alias

Source

HERB_v2

Preferred

Name

2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z)-octadec-9-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z)-octadec-9-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

35949-86-1

Role

alias

Source

TCMBank

Preferred

Name

35949-86-1

Role

alias

Source

HERB_v2

Preferred

Name

35949-86-1

Role

alias

Source

itcmdb_public

Preferred

Name

9-Octadecenoic acid (Z)-, 3-((6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy)-2-hydroxypropyl ester, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

9-Octadecenoic acid (Z)-, 3-((6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy)-2-hydroxypropyl ester, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501315879

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501315879

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15941240

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL15941240

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-octadec-9-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl] (Z)-octadec-9-enoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

9-Octadecenoic Acid (Z)-, 3-((6-O-Alpha-D-Galactopyranosyl-Beta-D-Galactopyranosyl)Oxy)-2-Hydroxypropyl Ester, (S)-Gingerglycolipid C_Qt9-octadecenoic acid (z)-,3-((6-o-alpha-d-galactopyranosyl-beta-d-galactopyranosyl)oxy)-2-hydroxypropyl ester,(s)-锡兰肉桂XI LAN ROU GUICeylon Cinnamon(Z)-octadec-9-enoic acid [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-4-tetrahydropyranyl] ester(Z)-octadec-9-enoic acid [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl] ester1-(9Z-octadecenoy)l-3-O-(6'-O-alpha-D-galactosyl-beta-D-galactosyl)-sn-glycerol2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z)-octadec-9-enoic acid35949-86-1DTXSID501315879SCHEMBL15941240[(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-octadec-9-enoate[(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl] (Z)-octadec-9-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

35949-86-1

Herb

HBIN014156HBIN027668HBIN027669

Tcmid

8392

Tcmsp

MOL002465MOL002466

Sym Map

SMIT04694SMIT04695

Tcm Id

198754064

Pub Chem

102590201317530246450013

Tcmbank

TCMBANKIN000265TCMBANKIN008212TCMBANKIN042993

Etcm Ingredient

Gingerglycolipid C

Itcmdb Generated

ITX-INGREDIENT-F1D8D8E37ED1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3/b10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1InChI=1S/C33H60O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)47-33(42)29(39)24(46-31(32(33,40)41)43-20-4-2)22-44-30-28(38)27(37)26(36)23(21-34)45-30/h11-12,23-24,26-31,34,36-42H,3-10,13-22H2,1-2H3/b12-11-/t23-,24-,26+,27+,28+,29+,30+,31-,33-/m1/s1

Mol Wt

680.8290000000006

Cas Id

35949-86-1

Smiles

CCCCCCCCC=CCCCCCCCC(=O)OC1(C(C(OC(C1(O)O)OCCC)COC2C(C(C(C(O2)CO)O)O)O)O)O

Mol Log P

0.56870000000000241.265500000000002

Version

v1,v2

In Ch Ikey

PJXRZWXBCYISPA-IQWVMRMJSA-NVROZOADUAPWACT-NYURTQROSA-N

Ob Score

10.02410.02443710.024437219.9327619.9327613279.933

Suppress

Tcm Name

锡兰肉桂

Tcm Name2

XI LAN ROU GUI

Mol2 Path

/TCM_database/2007_3d_all/08393.mol2

Reference

2199

Num Hdonors

Tcm Name En

Ceylon Cinnamon

Drug Likeness

0.0330.04

Num Hacceptors

Isomeric Smiles

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]1([C@H]([C@H](O[C@H](C1(O)O)OCCC)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O

Molecule Weight

518.77680.93

Canonical Smiles

CCCCCCCCC=CCCCCCCCC(=O)OC1(C(C(OC(C1(O)O)OCCC)COC2C(C(C(C(O2)CO)O)O)O)O)OCCCCCCCCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

Herb Alias Names

35949-86-19-Octadecenoic acid (Z)-, 3-((6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy)-2-hydroxypropyl ester, (S)-2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z)-octadec-9-enoic acid2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z)-octadec-9-enoic acidSCHEMBL159412401-(9Z-octadecenoy)l-3-O-(6'-O-alpha-D-galactosyl-beta-D-galactosyl)-sn-glycerol

Molecular Weight

676.370

Molecular Weight

680.82

Molecular Formula

C33H56O14

Molecular Formula

C33H60O14

Molecular Formula

C33H60O14

Num Rotatable Bonds

2324

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.043